Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.5233356.cx1/Gau-20030.inp -scrdir=/tmp/pbs.5233356.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 20034. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 4-Mar-2011 ****************************************** %nosave %chk=CAS12_test --------------------------- #p HF/4-31g pop=full nosymm --------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Mar 4 15:01:30 2011, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) --------------------------------------------------- HF Linkto CASSCF 12 in 12 singlet full calculation. --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.35932 0.29051 0. C 1.14744 0.8805 0. C 0.00549 0.13267 0. C -0.00856 -1.22457 0. C 1.23696 -1.88072 0. C 2.40195 -1.13305 0. H 3.25793 0.87136 0. C -1.11513 0.91443 0. C -1.26278 -1.86672 0. H 1.2828 -2.94974 0. H 3.34849 -1.63203 0. C -2.45513 -1.07943 0. C -2.38353 0.33987 0. H -1.32181 -2.93509 0. H -3.40988 -1.5625 0. H -3.26788 0.94222 0. C -0.66727 2.39021 0. C 0.74283 2.36915 0. H 1.39901 3.21433 0. H -1.29818 3.25441 0. NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 1 1 1 12 12 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 0 1 1 1 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri Mar 4 15:01:31 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359318 0.290506 0.000000 2 6 0 1.147436 0.880500 0.000000 3 6 0 0.005493 0.132668 0.000000 4 6 0 -0.008563 -1.224572 0.000000 5 6 0 1.236959 -1.880724 0.000000 6 6 0 2.401954 -1.133051 0.000000 7 1 0 3.257931 0.871364 0.000000 8 6 0 -1.115131 0.914428 0.000000 9 6 0 -1.262783 -1.866718 0.000000 10 1 0 1.282801 -2.949742 0.000000 11 1 0 3.348487 -1.632026 0.000000 12 6 0 -2.455128 -1.079426 0.000000 13 6 0 -2.383527 0.339871 0.000000 14 1 0 -1.321806 -2.935089 0.000000 15 1 0 -3.409877 -1.562496 0.000000 16 1 0 -3.267881 0.942215 0.000000 17 6 0 -0.667270 2.390207 0.000000 18 6 0 0.742828 2.369151 0.000000 19 1 0 1.399008 3.214330 0.000000 20 1 0 -1.298185 3.254410 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347870 0.000000 3 C 2.359111 1.365023 0.000000 4 C 2.811107 2.401596 1.357312 0.000000 5 C 2.444163 2.762676 2.360139 1.407786 0.000000 6 C 1.424195 2.372384 2.710179 2.412254 1.384279 7 H 1.070000 2.110515 3.335269 3.881099 3.414427 8 C 3.530025 2.262821 1.366363 2.408280 3.653109 9 C 4.215831 3.654636 2.367714 1.409049 2.499781 10 H 3.414395 3.832634 3.336580 2.154956 1.070000 11 H 2.162078 3.340271 3.780178 3.381686 2.126123 12 C 5.005558 4.101193 2.742960 2.450867 3.778040 13 C 4.743102 3.572111 2.397989 2.843930 4.247230 14 H 4.894399 4.544874 3.342582 2.156497 2.767484 15 H 6.059474 5.170815 3.812916 3.418059 4.657720 16 H 5.664812 4.415748 3.371994 3.913837 5.316256 17 C 3.683610 2.360587 2.355651 3.674305 4.676210 18 C 2.633212 1.542656 2.354893 3.671435 4.278505 19 H 3.077490 2.347350 3.382090 4.656727 5.097631 20 H 4.707659 3.408300 3.383024 4.660944 5.726828 6 7 8 9 10 6 C 0.000000 7 H 2.179535 0.000000 8 C 4.069651 4.373273 0.000000 9 C 3.737454 5.285257 2.785063 0.000000 10 H 2.133745 4.301393 4.547735 2.766394 0.000000 11 H 1.070000 2.505027 5.138902 4.617238 2.450190 12 C 4.857378 6.036938 2.402301 1.428817 4.179737 13 C 5.007028 5.666439 1.392460 2.474895 4.925801 14 H 4.136875 5.955088 3.855062 1.070000 2.604649 15 H 5.827675 7.098121 3.376538 2.168540 4.893432 16 H 6.037695 6.526196 2.152929 3.451163 5.987991 17 C 4.672631 4.208811 1.542239 4.298377 5.684878 18 C 3.875322 2.927304 2.359710 4.686690 5.346232 19 H 4.461572 2.990833 3.407410 5.736043 6.165168 20 H 5.739411 5.141702 2.347131 5.121251 6.719598 11 12 13 14 15 11 H 0.000000 12 C 5.829864 0.000000 13 C 6.061713 1.421103 0.000000 14 H 4.848671 2.174374 3.442763 0.000000 15 H 6.758721 1.070000 2.161572 2.498810 0.000000 16 H 7.099510 2.178899 1.070000 4.338283 2.508733 17 C 5.683719 3.903177 2.673838 5.365370 4.811003 18 C 4.774816 4.703149 3.727207 5.691896 5.718637 19 H 5.223756 5.769811 4.750799 6.724447 6.778159 20 H 6.743056 4.485606 3.110065 6.189544 5.259451 16 17 18 19 20 16 H 0.000000 17 C 2.976551 0.000000 18 C 4.256986 1.410256 0.000000 19 H 5.190603 2.224565 1.070000 0.000000 20 H 3.037424 1.070000 2.224729 2.697491 0.000000 Symmetry turned off by external request. Stoichiometry C12H8 Framework group CS[SG(C12H8)] Deg. of freedom 37 Full point group CS NOp 2 Rotational constants (GHZ): 1.5093079 1.2378020 0.6800690 Leave Link 202 at Fri Mar 4 15:01:31 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 613.1362514052 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 15:01:31 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Leave Link 302 at Fri Mar 4 15:01:32 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 15:01:32 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -459.063183000208 Leave Link 401 at Fri Mar 4 15:01:34 2011, MaxMem= 33554432 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=31077441. IEnd= 65802 IEndB= 65802 NGot= 33554432 MDV= 3485618 LenX= 3485618 LenY= 3469801 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -458.010243513072 DIIS: error= 6.92D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -458.010243513072 IErMin= 1 ErrMin= 6.92D-02 ErrMax= 6.92D-02 EMaxC= 1.00D-01 BMatC= 4.26D-01 BMatP= 4.26D-01 IDIUse=3 WtCom= 3.08D-01 WtEn= 6.92D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.360 Goal= None Shift= 0.000 GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.25D-03 MaxDP=8.16D-02 OVMax= 1.18D-01 Cycle 2 Pass 1 IDiag 1: E= -458.213633305823 Delta-E= -0.203389792752 Rises=F Damp=T DIIS: error= 2.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -458.213633305823 IErMin= 2 ErrMin= 2.87D-02 ErrMax= 2.87D-02 EMaxC= 1.00D-01 BMatC= 8.76D-02 BMatP= 4.26D-01 IDIUse=3 WtCom= 7.13D-01 WtEn= 2.87D-01 Coeff-Com: -0.711D+00 0.171D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.508D+00 0.151D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.23D-03 MaxDP=5.34D-02 DE=-2.03D-01 OVMax= 3.23D-02 Cycle 3 Pass 1 IDiag 1: E= -458.395478498840 Delta-E= -0.181845193016 Rises=F Damp=F DIIS: error= 2.84D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -458.395478498840 IErMin= 3 ErrMin= 2.84D-03 ErrMax= 2.84D-03 EMaxC= 1.00D-01 BMatC= 8.83D-04 BMatP= 8.76D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-02 Coeff-Com: -0.276D-01 0.359D-01 0.992D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.268D-01 0.349D-01 0.992D+00 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=6.08D-04 MaxDP=7.40D-03 DE=-1.82D-01 OVMax= 1.28D-02 Cycle 4 Pass 1 IDiag 1: E= -458.396299701442 Delta-E= -0.000821202603 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -458.396299701442 IErMin= 4 ErrMin= 2.23D-03 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 8.83D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 Coeff-Com: 0.215D-01-0.606D-01 0.355D+00 0.684D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.210D-01-0.593D-01 0.347D+00 0.691D+00 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=2.96D-03 DE=-8.21D-04 OVMax= 5.63D-03 Cycle 5 Pass 1 IDiag 1: E= -458.396608342375 Delta-E= -0.000308640933 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -458.396608342375 IErMin= 5 ErrMin= 3.96D-04 ErrMax= 3.96D-04 EMaxC= 1.00D-01 BMatC= 6.39D-06 BMatP= 2.72D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: 0.985D-03 0.259D-03-0.718D-01-0.470D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.981D-03 0.258D-03-0.715D-01-0.469D-01 0.112D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.89D-05 MaxDP=6.04D-04 DE=-3.09D-04 OVMax= 2.90D-03 Cycle 6 Pass 1 IDiag 1: E= -458.396630797259 Delta-E= -0.000022454884 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -458.396630797259 IErMin= 6 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 6.39D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: -0.174D-02 0.572D-02-0.524D-01-0.874D-01 0.302D+00 0.834D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.174D-02 0.571D-02-0.523D-01-0.872D-01 0.301D+00 0.834D+00 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=4.21D-04 DE=-2.25D-05 OVMax= 9.48D-04 SCF Done: E(RHF) = -458.396630797 A.U. after 6 cycles Convg = 0.2554D-04 -V/T = 1.9993 KE= 4.586949897151D+02 PE=-2.294387447990D+03 EE= 7.641595760722D+02 Leave Link 502 at Fri Mar 4 15:01:38 2011, MaxMem= 33554432 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.22805 -11.22710 -11.22555 -11.22505 -11.22408 Alpha occ. eigenvalues -- -11.22127 -11.22071 -11.21993 -11.21866 -11.21705 Alpha occ. eigenvalues -- -11.21590 -11.18774 -1.20697 -1.11265 -1.10168 Alpha occ. eigenvalues -- -1.01692 -0.98409 -0.97409 -0.86519 -0.84515 Alpha occ. eigenvalues -- -0.79476 -0.77908 -0.71354 -0.69041 -0.66034 Alpha occ. eigenvalues -- -0.63417 -0.60788 -0.58379 -0.58191 -0.55753 Alpha occ. eigenvalues -- -0.55641 -0.54540 -0.50123 -0.47748 -0.47305 Alpha occ. eigenvalues -- -0.44599 -0.43250 -0.32260 -0.30124 -0.28892 Alpha virt. eigenvalues -- 0.06051 0.13936 0.20447 0.21606 0.24552 Alpha virt. eigenvalues -- 0.26700 0.28587 0.29159 0.29780 0.31455 Alpha virt. eigenvalues -- 0.32319 0.33128 0.34272 0.39744 0.44095 Alpha virt. eigenvalues -- 0.45003 0.45402 0.47961 0.49947 0.51402 Alpha virt. eigenvalues -- 0.53437 0.59057 0.62249 0.63623 0.73601 Alpha virt. eigenvalues -- 0.76011 0.77809 0.81683 0.82417 0.86300 Alpha virt. eigenvalues -- 0.86589 0.88297 0.88316 0.88422 0.89847 Alpha virt. eigenvalues -- 0.91493 0.92412 0.93309 0.93570 0.94660 Alpha virt. eigenvalues -- 0.94980 0.95401 0.97329 0.97799 1.00578 Alpha virt. eigenvalues -- 1.01833 1.03991 1.04407 1.07770 1.12408 Alpha virt. eigenvalues -- 1.16934 1.17984 1.18362 1.19112 1.19924 Alpha virt. eigenvalues -- 1.20490 1.21500 1.24614 1.25507 1.28123 Alpha virt. eigenvalues -- 1.31816 1.32582 1.35058 1.38040 1.41563 Alpha virt. eigenvalues -- 1.42655 1.48451 1.48546 1.49863 1.52467 Alpha virt. eigenvalues -- 1.60499 1.61548 1.66593 1.68947 1.70720 Alpha virt. eigenvalues -- 1.73017 1.86844 1.90606 1.91949 1.93734 Alpha virt. eigenvalues -- 1.98627 2.05282 2.36637 2.44237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.22805 -11.22710 -11.22555 -11.22505 -11.22408 1 1 C 1S -0.00089 -0.00083 0.00048 -0.00067 0.00072 2 2S -0.00014 0.00013 -0.00002 0.00003 0.00012 3 2PX 0.00009 0.00006 -0.00007 0.00012 0.00000 4 2PY -0.00023 -0.00015 0.00000 0.00001 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00184 -0.00182 0.00262 -0.00367 -0.00081 7 3PX 0.00069 0.00123 -0.00107 0.00207 0.00079 8 3PY 0.00156 -0.00100 0.00098 0.00078 0.00029 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00351 0.00806 -0.00022 -0.00055 -0.00017 11 2S -0.00077 -0.00152 -0.00039 -0.00055 -0.00002 12 2PX 0.00025 0.00010 0.00007 -0.00002 -0.00010 13 2PY -0.00039 -0.00048 -0.00005 0.00013 -0.00005 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00130 0.01788 0.00123 0.00450 0.00472 16 3PX 0.00098 -0.00314 -0.00411 0.00073 -0.00090 17 3PY 0.00001 0.00713 0.00111 -0.00401 -0.00153 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00007 -0.00010 0.00107 0.00010 -0.00127 20 2S -0.00030 -0.00007 -0.00017 0.00004 -0.00024 21 2PX 0.00004 -0.00013 0.00052 0.00024 0.00017 22 2PY -0.00063 -0.00019 0.00011 0.00036 0.00006 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00597 -0.00192 -0.00639 -0.00697 0.00543 25 3PX 0.00074 -0.00328 0.00263 -0.00279 -0.00781 26 3PY 0.00799 0.00274 -0.00297 0.00432 -0.00410 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00008 0.00003 0.00340 0.04170 -0.01790 29 2S -0.00060 -0.00019 -0.00038 -0.00057 0.00041 30 2PX 0.00006 -0.00020 0.00050 0.00130 -0.00030 31 2PY -0.00001 0.00000 -0.00006 0.00045 -0.00024 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00825 0.00282 0.00226 0.01809 -0.01729 34 3PX -0.00114 0.00480 -0.00575 -0.00774 0.01226 35 3PY 0.00623 0.00200 -0.00035 0.00313 -0.00058 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00018 -0.00030 -0.00065 0.00124 -0.00179 38 2S 0.00001 0.00009 -0.00030 -0.00012 -0.00015 39 2PX -0.00001 0.00007 -0.00004 0.00026 0.00013 40 2PY 0.00000 -0.00011 0.00001 0.00010 -0.00002 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00008 -0.00431 0.00340 -0.00022 -0.00357 43 3PX -0.00138 0.00007 -0.00076 -0.00217 -0.00094 44 3PY -0.00142 -0.00222 0.00151 -0.00204 -0.00200 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00042 -0.00091 0.00014 -0.00078 0.00003 47 2S -0.00031 -0.00045 0.00001 -0.00048 0.00002 48 2PX 0.00000 0.00006 0.00002 0.00004 -0.00007 49 2PY -0.00001 -0.00010 0.00004 0.00001 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00307 0.00221 -0.00048 0.00398 0.00194 52 3PX -0.00116 -0.00253 0.00069 -0.00259 -0.00057 53 3PY 0.00077 0.00047 0.00004 0.00043 -0.00059 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.00019 0.00013 -0.00010 -0.00010 -0.00007 56 2S -0.00030 -0.00018 -0.00002 -0.00040 -0.00019 57 8 C 1S 0.01250 -0.00905 0.09433 -0.03016 -0.03159 58 2S -0.00116 0.00060 0.00224 -0.00135 -0.00084 59 2PX -0.00027 -0.00005 0.00146 -0.00020 -0.00017 60 2PY -0.00059 0.00019 0.00079 0.00019 -0.00007 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.01015 -0.01401 0.01850 -0.00363 -0.01473 63 3PX 0.00100 -0.00377 -0.00694 -0.00079 0.00555 64 3PY 0.00430 -0.00587 -0.00991 -0.00018 0.00876 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00021 0.00162 0.13062 0.92211 -0.34332 67 2S 0.00004 0.00001 0.00706 0.05317 -0.02335 68 2PX -0.00003 0.00007 0.00060 0.00030 0.00075 69 2PY -0.00005 0.00009 -0.00039 0.00043 -0.00089 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.00178 0.00347 -0.00955 -0.04108 0.04351 72 3PX 0.00110 0.00091 -0.00212 -0.00125 -0.00219 73 3PY -0.00216 0.00095 -0.00347 -0.00812 0.01658 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.00018 -0.00006 0.00003 -0.00025 -0.00020 76 2S -0.00040 -0.00042 0.00029 -0.00091 -0.00027 77 11 H 1S 0.00000 0.00022 -0.00006 0.00011 -0.00008 78 2S 0.00034 0.00079 -0.00009 0.00073 -0.00014 79 12 C 1S -0.00223 0.00161 0.27396 0.29838 0.90724 80 2S -0.00057 0.00026 0.01256 0.01524 0.05518 81 2PX -0.00005 0.00006 -0.00026 -0.00073 0.00096 82 2PY -0.00006 0.00008 -0.00088 0.00073 0.00046 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00327 -0.00003 0.00907 -0.00086 -0.06191 85 3PX 0.00219 -0.00133 0.00536 0.00608 -0.01691 86 3PY 0.00073 0.00000 0.00779 -0.00374 -0.00805 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.00334 0.00016 0.94123 -0.21211 -0.21378 89 2S -0.00016 -0.00017 0.05457 -0.01320 -0.01579 90 2PX -0.00011 0.00000 0.00043 -0.00015 -0.00019 91 2PY -0.00026 -0.00001 -0.00011 0.00089 0.00106 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00199 0.00011 -0.04817 0.01027 0.03734 94 3PX -0.00101 0.00044 -0.01025 0.00027 0.01108 95 3PY 0.00057 0.00150 0.00535 -0.00253 -0.01159 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.00018 -0.00005 -0.00040 -0.00177 0.00075 98 2S -0.00052 0.00011 0.00039 0.00440 0.00081 99 15 H 1S 0.00012 -0.00018 -0.00043 -0.00051 -0.00184 100 2S 0.00067 -0.00045 0.00357 0.00281 0.00225 101 16 H 1S -0.00006 -0.00020 -0.00191 0.00027 0.00055 102 2S -0.00029 -0.00005 0.00398 -0.00083 0.00165 103 17 C 1S 0.87403 -0.47247 0.00229 0.00148 0.00190 104 2S 0.04939 -0.03044 -0.00016 -0.00009 -0.00001 105 2PX -0.00024 -0.00122 0.00022 -0.00006 0.00013 106 2PY -0.00049 0.00054 0.00008 -0.00006 0.00011 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.03344 0.04278 0.00331 0.00150 -0.00240 109 3PX -0.00257 0.01256 -0.00031 0.00044 -0.00085 110 3PY 0.00598 -0.00995 -0.00142 -0.00081 0.00094 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.47200 0.87437 0.00125 -0.00173 -0.00024 113 2S 0.02462 0.05255 -0.00009 -0.00006 0.00001 114 2PX 0.00086 -0.00091 -0.00005 0.00004 -0.00005 115 2PY -0.00014 -0.00069 0.00006 -0.00009 -0.00001 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00445 -0.05411 -0.00087 0.00072 0.00082 118 3PX -0.00468 0.01221 0.00020 0.00092 -0.00004 119 3PY -0.00035 0.01118 0.00050 -0.00013 0.00030 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.00109 -0.00179 -0.00002 -0.00012 -0.00009 122 2S 0.00368 0.00237 -0.00003 -0.00025 -0.00019 123 20 H 1S -0.00189 0.00091 -0.00005 0.00001 -0.00012 124 2S 0.00437 0.00007 -0.00006 0.00030 -0.00022 6 7 8 9 10 O O O O O Eigenvalues -- -11.22127 -11.22071 -11.21993 -11.21866 -11.21705 1 1 C 1S -0.00048 0.96519 -0.13930 -0.14049 -0.00032 2 2S -0.00041 0.05655 -0.00912 -0.01148 -0.00051 3 2PX -0.00005 -0.00055 0.00013 0.00015 0.00011 4 2PY 0.00010 -0.00023 0.00090 0.00098 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00335 -0.05326 0.00760 0.03501 0.00607 7 3PX -0.00229 0.01208 0.00014 -0.01126 -0.00286 8 3PY -0.00161 0.00606 -0.00246 -0.01077 -0.00224 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00202 0.12266 -0.02651 -0.02896 0.01080 11 2S 0.00003 0.00352 -0.00135 -0.00087 0.00084 12 2PX 0.00019 -0.00165 0.00013 0.00009 0.00009 13 2PY -0.00008 0.00091 0.00025 -0.00006 0.00017 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.00235 0.02102 -0.00252 -0.01469 -0.00499 16 3PX -0.00031 0.00770 0.00108 -0.00533 -0.00056 17 3PY 0.00264 -0.01167 -0.00073 0.00872 0.00348 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.01463 0.00180 0.00138 -0.00265 0.01804 20 2S -0.00284 -0.00021 -0.00020 -0.00010 -0.00269 21 2PX 0.00130 -0.00049 -0.00026 -0.00020 0.00001 22 2PY -0.00097 0.00005 0.00050 -0.00004 0.00169 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.02677 -0.00587 -0.00501 0.00372 0.02841 25 3PX -0.00989 -0.00385 0.00271 0.00784 0.00045 26 3PY 0.00497 -0.00272 0.00254 -0.00387 -0.01399 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00229 0.00293 0.11471 -0.08578 0.98198 29 2S 0.00027 -0.00028 0.00393 -0.00360 0.05986 30 2PX 0.00012 -0.00042 -0.00128 0.00033 0.00015 31 2PY -0.00022 -0.00007 0.00049 -0.00029 0.00034 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00545 0.00202 0.01236 -0.01414 -0.06920 34 3PX 0.00119 0.00615 0.00769 -0.01283 -0.00183 35 3PY -0.00223 -0.00062 0.00206 0.00008 -0.00822 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.00202 0.07772 0.90753 -0.37177 -0.13933 38 2S -0.00055 0.00419 0.05211 -0.02528 -0.01133 39 2PX 0.00001 -0.00055 -0.00030 -0.00107 0.00101 40 2PY -0.00006 -0.00038 0.00034 -0.00102 -0.00087 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00180 -0.00950 -0.03944 0.04689 0.02513 43 3PX 0.00013 0.00183 0.00080 0.00328 -0.00479 44 3PY 0.00223 -0.00407 -0.00749 0.01747 0.00924 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00176 0.18504 0.36026 0.90650 0.03685 47 2S -0.00013 0.00749 0.01849 0.05543 0.00277 48 2PX 0.00010 0.00021 0.00088 -0.00116 0.00006 49 2PY -0.00008 -0.00094 0.00077 0.00027 0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00268 0.01374 -0.00184 -0.06368 -0.01052 52 3PX 0.00083 -0.00599 -0.00610 0.01790 0.00476 53 3PY -0.00061 0.00872 -0.00340 -0.00739 -0.00179 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00021 -0.00197 0.00013 0.00041 0.00014 56 2S 0.00082 0.00373 -0.00046 0.00197 0.00076 57 8 C 1S 0.98799 0.00049 0.00210 0.00103 -0.00230 58 2S 0.05919 -0.00028 -0.00041 0.00004 0.00004 59 2PX 0.00028 -0.00008 0.00002 0.00010 -0.00009 60 2PY -0.00054 -0.00007 0.00013 -0.00008 0.00019 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.06144 0.00038 0.00405 0.00499 -0.00294 63 3PX -0.00461 0.00392 -0.00026 0.00113 0.00031 64 3PY 0.00676 0.00174 -0.00344 -0.00161 0.00270 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00454 0.00066 -0.00674 0.00506 -0.04522 67 2S -0.00013 -0.00021 -0.00082 0.00044 -0.00558 68 2PX -0.00005 0.00007 -0.00033 -0.00005 -0.00104 69 2PY -0.00012 0.00001 0.00004 0.00004 -0.00076 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00337 0.00367 0.00172 -0.00482 0.01773 72 3PX -0.00032 0.00061 0.00230 0.00061 0.00493 73 3PY 0.00240 0.00184 -0.00126 -0.00255 0.00701 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00019 -0.00028 -0.00176 0.00083 0.00010 76 2S 0.00073 -0.00002 0.00443 0.00076 0.00062 77 11 H 1S 0.00001 -0.00026 -0.00062 -0.00185 -0.00015 78 2S -0.00003 0.00311 0.00321 0.00216 -0.00046 79 12 C 1S 0.01208 -0.00035 0.00172 -0.00057 0.00277 80 2S 0.00098 0.00003 -0.00030 -0.00004 0.00044 81 2PX 0.00002 -0.00002 -0.00006 0.00009 -0.00021 82 2PY -0.00019 0.00004 0.00002 0.00000 0.00016 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.00658 -0.00100 0.00297 0.00229 -0.00578 85 3PX -0.00281 -0.00095 0.00211 0.00073 -0.00300 86 3PY -0.00167 -0.00005 0.00037 -0.00051 -0.00151 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.10375 -0.00055 0.00039 -0.00062 0.00194 89 2S -0.00926 -0.00012 0.00007 0.00006 -0.00017 90 2PX -0.00140 0.00008 -0.00011 0.00002 -0.00007 91 2PY -0.00043 0.00001 0.00001 -0.00007 0.00003 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.02157 0.00296 -0.00279 -0.00077 0.00375 94 3PX 0.00964 0.00138 -0.00165 -0.00082 0.00186 95 3PY -0.00044 0.00064 0.00079 0.00047 -0.00170 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00010 0.00006 -0.00024 -0.00022 -0.00009 98 2S 0.00058 0.00039 -0.00081 -0.00031 0.00089 99 15 H 1S -0.00006 -0.00007 0.00009 -0.00008 -0.00010 100 2S -0.00023 -0.00016 0.00068 -0.00013 -0.00043 101 16 H 1S -0.00003 -0.00006 -0.00010 -0.00008 0.00011 102 2S 0.00071 0.00007 -0.00034 -0.00024 0.00059 103 17 C 1S -0.01582 0.00037 -0.00042 -0.00003 0.00002 104 2S -0.00276 -0.00013 -0.00001 0.00003 -0.00020 105 2PX 0.00003 0.00006 -0.00004 0.00007 -0.00005 106 2PY 0.00056 0.00006 -0.00008 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.01131 -0.00116 0.00047 0.00078 -0.00035 109 3PX 0.00039 -0.00008 -0.00091 0.00000 0.00073 110 3PY -0.00596 0.00058 -0.00003 0.00038 -0.00050 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00186 0.00024 0.00055 0.00084 -0.00014 113 2S 0.00006 -0.00033 -0.00019 -0.00007 -0.00022 114 2PX 0.00019 -0.00021 0.00005 -0.00014 0.00004 115 2PY -0.00002 0.00009 -0.00006 0.00012 0.00001 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00350 0.00395 0.00179 -0.00229 -0.00054 118 3PX 0.00084 0.00026 -0.00048 0.00097 -0.00058 119 3PY 0.00142 -0.00173 -0.00097 0.00095 -0.00043 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.00005 0.00001 -0.00013 0.00013 122 2S -0.00011 -0.00005 0.00032 -0.00029 0.00037 123 20 H 1S -0.00023 0.00000 -0.00012 -0.00010 0.00015 124 2S 0.00070 0.00000 -0.00023 -0.00021 0.00041 11 12 13 14 15 O O O O O Eigenvalues -- -11.21590 -11.18774 -1.20697 -1.11265 -1.10168 1 1 C 1S -0.12885 0.00038 -0.05385 -0.09234 0.01552 2 2S -0.01115 0.00010 0.09113 0.15937 -0.02549 3 2PX 0.00164 0.00026 -0.04411 -0.04258 0.02499 4 2PY -0.00056 -0.00017 -0.00709 -0.03341 -0.03597 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.02528 -0.00558 0.09991 0.13459 -0.04167 7 3PX -0.01093 0.00311 -0.02020 -0.00285 0.01238 8 3PY -0.00020 0.00263 -0.00155 -0.01079 0.00212 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.98501 -0.01821 -0.08872 -0.05419 0.07248 11 2S 0.05949 -0.00451 0.15268 0.09512 -0.12527 12 2PX -0.00008 0.00133 -0.03381 0.05508 0.03596 13 2PY -0.00066 0.00097 -0.03864 -0.04717 -0.02547 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.06411 0.02117 0.11675 0.06855 -0.09584 16 3PX 0.00395 -0.00626 -0.03475 0.02167 0.01258 17 3PY 0.00729 -0.00912 0.01228 -0.00627 -0.01779 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.01716 0.99318 -0.11979 0.01349 0.02230 20 2S -0.00260 0.06114 0.20593 -0.02353 -0.03955 21 2PX -0.00129 0.00004 0.00535 0.08619 -0.01802 22 2PY -0.00098 -0.00001 0.00790 -0.01990 -0.11688 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.02627 -0.07410 0.14429 -0.01758 -0.01341 25 3PX 0.00999 -0.00029 0.00496 0.03355 -0.00853 26 3PY 0.00552 0.00474 -0.03950 -0.00809 -0.03782 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.01081 -0.01891 -0.08794 -0.00738 -0.09478 29 2S -0.00055 -0.00493 0.15411 0.01297 0.16628 30 2PX -0.00012 -0.00002 0.00473 0.07703 -0.01061 31 2PY -0.00021 -0.00175 0.04181 -0.00921 -0.03089 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00425 0.02635 0.08514 0.00781 0.12977 34 3PX -0.00142 0.00032 0.00079 0.01132 0.00133 35 3PY -0.00163 0.01565 -0.01145 -0.00508 -0.03143 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00525 0.00013 -0.05222 -0.06957 -0.07348 38 2S -0.00010 0.00008 0.08896 0.11958 0.12678 39 2PX 0.00006 0.00018 -0.01458 0.03111 -0.02679 40 2PY -0.00011 -0.00005 0.03689 0.04461 0.02845 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00393 -0.00313 0.07683 0.10439 0.11039 43 3PX 0.00036 -0.00201 0.00148 0.00299 0.00502 44 3PY 0.00262 -0.00387 0.01367 0.00458 0.01085 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.01298 0.00062 -0.04381 -0.09360 -0.03561 47 2S 0.00115 -0.00045 0.07564 0.15939 0.06053 48 2PX -0.00006 0.00009 -0.03030 -0.04283 -0.03195 49 2PY -0.00016 -0.00004 0.01457 0.02764 -0.02251 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00763 0.00606 0.04823 0.14660 0.05809 52 3PX 0.00329 -0.00280 0.00241 -0.01366 -0.00451 53 3PY -0.00206 0.00108 0.00129 0.00598 0.00410 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00002 -0.00017 0.01904 0.04172 -0.00975 56 2S 0.00069 -0.00062 0.00315 0.00518 -0.00568 57 8 C 1S -0.00226 -0.01531 -0.08008 0.08013 0.04487 58 2S -0.00022 -0.00431 0.13743 -0.14015 -0.07705 59 2PX -0.00020 -0.00129 0.03992 0.02305 -0.05464 60 2PY -0.00006 0.00100 -0.03300 0.03480 -0.03974 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.00215 0.02027 0.11611 -0.10312 -0.06241 63 3PX -0.00009 0.00611 0.03296 0.01530 -0.01700 64 3PY 0.00236 -0.00884 0.00530 0.00024 -0.01386 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00067 0.00015 -0.04551 0.04704 -0.08728 67 2S -0.00035 0.00007 0.07731 -0.08065 0.15006 68 2PX 0.00001 -0.00018 0.01924 0.02668 0.02264 69 2PY -0.00005 -0.00006 0.03087 -0.03456 0.03746 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00129 -0.00255 0.06898 -0.07264 0.13648 72 3PX -0.00002 0.00191 -0.00115 0.00095 -0.00432 73 3PY 0.00191 -0.00365 0.01403 -0.00252 0.01467 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00010 -0.00024 0.01946 0.02997 0.03873 76 2S 0.00060 -0.00076 0.00338 0.00185 0.00951 77 11 H 1S -0.00008 0.00005 0.01485 0.04304 0.01707 78 2S -0.00034 0.00064 -0.00106 0.00779 0.00294 79 12 C 1S 0.00037 0.00050 -0.03489 0.07612 -0.06008 80 2S -0.00001 -0.00044 0.06070 -0.12992 0.10234 81 2PX -0.00010 -0.00009 0.02413 -0.02999 0.03742 82 2PY -0.00008 -0.00003 0.01244 -0.03367 -0.00594 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.00244 0.00557 0.03786 -0.11832 0.09551 85 3PX -0.00069 0.00263 -0.00387 -0.01021 0.00750 86 3PY -0.00065 0.00101 0.00093 -0.00335 0.00516 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00021 0.00031 -0.04313 0.08891 -0.02051 89 2S -0.00038 0.00010 0.07293 -0.15299 0.03680 90 2PX 0.00003 -0.00028 0.03480 -0.04409 -0.00690 91 2PY 0.00011 -0.00016 -0.00740 0.02427 -0.04122 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00283 -0.00495 0.07979 -0.13795 0.01885 94 3PX 0.00203 -0.00279 0.01632 -0.00729 -0.00863 95 3PY -0.00174 0.00265 -0.00058 0.01130 -0.00175 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00016 -0.00024 0.01736 -0.01884 0.04471 98 2S 0.00068 -0.00073 0.00377 0.00034 0.01041 99 15 H 1S 0.00000 0.00005 0.01170 -0.03484 0.02877 100 2S -0.00002 0.00062 -0.00171 -0.00571 0.00508 101 16 H 1S 0.00021 -0.00019 0.01526 -0.04104 0.00742 102 2S 0.00083 -0.00061 0.00233 -0.00667 -0.00286 103 17 C 1S 0.00075 0.00018 -0.04120 0.03016 0.07756 104 2S 0.00000 -0.00021 0.06979 -0.04934 -0.13184 105 2PX -0.00021 0.00012 0.01951 0.00391 -0.04898 106 2PY -0.00002 0.00007 -0.03085 0.02395 0.03255 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00331 0.00118 0.04948 -0.06385 -0.12042 109 3PX -0.00076 -0.00108 0.00248 -0.01460 -0.00658 110 3PY 0.00142 0.00005 -0.00270 0.01563 0.00802 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00916 0.00019 -0.04232 0.00376 0.08319 113 2S -0.00237 -0.00021 0.07162 -0.00819 -0.14101 114 2PX 0.00001 -0.00011 -0.01923 0.02368 0.04402 115 2PY 0.00054 0.00007 -0.03170 -0.00814 0.03783 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.01099 0.00133 0.04909 0.01147 -0.13164 118 3PX -0.00052 0.00104 -0.00298 -0.01064 0.01002 119 3PY -0.00589 -0.00005 -0.00219 -0.01046 0.01052 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.00024 -0.00016 0.01437 0.00091 -0.03671 122 2S 0.00074 -0.00015 0.00053 0.00641 -0.00632 123 20 H 1S 0.00000 -0.00016 0.01378 -0.01510 -0.03330 124 2S -0.00011 -0.00017 0.00029 -0.00877 -0.00407 16 17 18 19 20 O O O O O Eigenvalues -- -1.01692 -0.98409 -0.97409 -0.86519 -0.84515 1 1 C 1S -0.10177 0.05583 -0.00526 0.06562 -0.06308 2 2S 0.17681 -0.09504 0.00709 -0.11454 0.11056 3 2PX -0.01568 0.06597 0.00926 -0.08372 -0.02118 4 2PY -0.02682 -0.07741 0.01232 0.07268 0.09138 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.16376 -0.12194 0.04937 -0.13222 0.12346 7 3PX 0.00916 0.01747 -0.01959 -0.03693 0.01395 8 3PY -0.00913 -0.00353 -0.00225 0.01049 0.02954 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.02201 0.09025 -0.00387 -0.06318 -0.00070 11 2S 0.03794 -0.15842 0.00729 0.11036 0.00016 12 2PX 0.10335 -0.03684 0.03327 -0.05473 0.16995 13 2PY -0.01854 0.05418 0.08880 0.01618 0.01004 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.03236 -0.13637 -0.00847 0.12590 0.01524 16 3PX 0.03869 -0.00910 -0.02091 -0.02030 0.05154 17 3PY -0.01118 -0.01296 0.04959 0.02447 -0.01063 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.06497 0.03921 0.08784 -0.00262 0.05928 20 2S -0.11296 -0.06860 -0.15369 0.00472 -0.10168 21 2PX 0.00139 -0.07196 0.03289 0.13313 -0.00379 22 2PY 0.04712 0.01185 -0.00137 -0.00199 -0.13183 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.10206 -0.06728 -0.14912 0.00425 -0.14005 25 3PX 0.00372 -0.05198 0.02360 0.04736 0.00121 26 3PY 0.03531 -0.00244 -0.03269 -0.00242 -0.03307 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.09486 0.00908 -0.00482 0.00006 -0.07523 29 2S -0.16678 -0.01544 0.00998 0.00015 0.13070 30 2PX -0.00658 0.08713 -0.04232 0.14938 0.01065 31 2PY -0.01914 -0.04538 -0.10811 0.00316 -0.05703 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.14404 -0.02239 -0.01652 -0.00259 0.17419 34 3PX -0.00262 0.05845 -0.02713 0.05230 0.00192 35 3PY 0.01040 -0.01215 -0.04410 0.00109 -0.01328 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.02389 -0.10665 -0.01949 -0.07001 0.00389 38 2S -0.04089 0.18549 0.03275 0.12145 -0.00518 39 2PX 0.08605 0.05558 -0.00688 -0.03648 -0.15040 40 2PY 0.00012 0.02092 -0.01525 0.00185 -0.00079 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.04711 0.17260 0.05616 0.14328 -0.01749 43 3PX 0.01186 0.01675 0.00093 -0.00589 -0.04205 44 3PY -0.00519 -0.01649 0.01103 -0.00591 -0.00636 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.07200 -0.08103 -0.00766 0.05302 0.07136 47 2S 0.12323 0.13798 0.01570 -0.09190 -0.12311 48 2PX 0.01250 -0.05127 -0.00003 -0.08512 -0.00143 49 2PY 0.05959 -0.07977 -0.01001 -0.09249 0.07753 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.13295 0.16995 -0.00790 -0.12117 -0.15013 52 3PX -0.00473 -0.01250 0.01665 -0.02792 -0.01559 53 3PY 0.01009 -0.00679 -0.00854 -0.02234 0.02423 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.06258 -0.03603 0.01011 -0.07022 0.06956 56 2S 0.01202 -0.01099 0.00966 -0.02098 0.02209 57 8 C 1S -0.01584 -0.06503 0.06756 0.06551 -0.00540 58 2S 0.02707 0.11439 -0.11809 -0.11458 0.00798 59 2PX -0.09775 -0.03823 0.00194 -0.04458 -0.16620 60 2PY -0.01492 0.03317 0.09556 -0.01521 0.01961 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.02562 0.08657 -0.11160 -0.13163 0.02788 63 3PX -0.04247 0.00534 0.02261 -0.01519 -0.05189 64 3PY -0.01809 0.04104 0.02015 -0.02229 -0.00975 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.01424 0.05992 -0.09515 0.07201 0.01488 67 2S -0.02442 -0.10493 0.16441 -0.12517 -0.02370 68 2PX -0.08971 0.01861 -0.02233 -0.04001 0.14310 69 2PY 0.00518 -0.02270 0.00261 0.00160 -0.00121 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.03050 -0.08020 0.17288 -0.14647 -0.04325 72 3PX -0.01347 0.00941 -0.01250 -0.00584 0.04064 73 3PY -0.00418 0.01729 -0.00401 0.00781 -0.00692 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.01612 0.07116 0.02156 0.05812 -0.00591 76 2S -0.00544 0.01149 0.01192 0.01734 -0.00481 77 11 H 1S 0.04527 0.05634 0.00716 -0.05991 -0.07906 78 2S 0.01211 0.01542 -0.00256 -0.02104 -0.02766 79 12 C 1S -0.08614 0.03646 -0.06002 -0.05389 0.07206 80 2S 0.14740 -0.05955 0.10326 0.09374 -0.12381 81 2PX -0.00782 -0.03049 0.03336 -0.08078 -0.00151 82 2PY 0.06125 0.04526 -0.06396 0.08924 0.08436 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.16074 -0.09656 0.11583 0.12118 -0.15507 85 3PX 0.00590 -0.02172 0.00076 -0.02845 0.01125 86 3PY 0.01104 -0.00247 -0.00976 0.02123 0.02565 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.10431 -0.04341 0.03902 -0.06032 -0.06864 89 2S 0.18173 0.07204 -0.06748 0.10538 0.11997 90 2PX 0.00696 0.03295 -0.05176 -0.08516 0.01869 91 2PY -0.04152 0.04929 -0.04650 -0.07347 0.09119 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.16485 0.11865 -0.06481 0.12351 0.13975 94 3PX -0.01297 0.02578 -0.00301 -0.03499 -0.01172 95 3PY -0.00921 -0.00350 -0.00240 -0.01059 0.02982 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.01053 -0.03516 0.07135 -0.06129 -0.01624 98 2S -0.00425 -0.00089 0.01864 -0.01842 -0.00885 99 15 H 1S 0.05388 -0.02469 0.04440 0.06035 -0.07983 100 2S 0.01393 -0.01109 0.01060 0.02059 -0.02907 101 16 H 1S 0.06406 0.03296 -0.02283 0.06486 0.07689 102 2S 0.01143 0.01569 -0.00430 0.01935 0.02615 103 17 C 1S 0.01774 -0.07543 -0.08549 0.04604 -0.02592 104 2S -0.03075 0.12898 0.14629 -0.07957 0.04460 105 2PX -0.02447 0.00239 0.08769 0.05134 -0.02307 106 2PY 0.00238 -0.01979 0.03347 0.02734 0.04000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.02235 0.13517 0.16036 -0.09370 0.06986 109 3PX -0.00197 0.00464 0.01196 0.01436 -0.01363 110 3PY -0.00597 -0.00219 0.00825 0.00175 0.01270 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.01578 -0.01804 -0.11351 -0.04681 -0.02044 113 2S -0.02689 0.03074 0.19441 0.08088 0.03537 114 2PX 0.02665 -0.06421 -0.05656 0.04695 0.01813 115 2PY -0.00029 0.03494 0.01016 -0.02815 0.04158 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.02519 0.03738 0.20728 0.09438 0.05536 118 3PX 0.00396 -0.00700 -0.01006 0.01358 0.01280 119 3PY -0.00292 0.00482 0.00667 -0.00132 0.01407 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.00549 0.00868 0.07640 0.04429 0.03770 122 2S 0.00146 -0.00009 0.01900 0.01443 0.01453 123 20 H 1S -0.00679 0.05073 0.05536 -0.04439 0.04357 124 2S 0.00209 0.01451 0.01195 -0.01487 0.01724 21 22 23 24 25 O O O O O Eigenvalues -- -0.79476 -0.77908 -0.71354 -0.69041 -0.66034 1 1 C 1S -0.00103 0.01319 0.05378 -0.01988 -0.01302 2 2S 0.00054 -0.02729 -0.09685 0.03091 0.02285 3 2PX 0.05579 0.07647 -0.09306 0.20565 0.03725 4 2PY -0.09908 -0.00102 -0.13367 -0.05413 -0.12094 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00332 0.03311 -0.07850 0.06780 0.02998 7 3PX 0.00887 -0.01019 -0.09406 0.08556 0.00851 8 3PY -0.02948 -0.00778 -0.09885 -0.01592 -0.03733 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.06065 0.01028 -0.03461 0.02447 0.04780 11 2S -0.10446 -0.02085 0.06798 -0.04271 -0.08553 12 2PX -0.01471 -0.00781 -0.12051 -0.14299 -0.01431 13 2PY -0.02794 0.15272 -0.05455 0.06140 0.00947 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.13551 -0.03518 -0.01706 -0.07498 -0.11710 16 3PX -0.00658 -0.03961 -0.02646 -0.03960 -0.01724 17 3PY -0.01827 0.11319 0.06208 0.02739 -0.00230 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.04171 -0.00206 0.00035 -0.01097 0.00473 20 2S 0.07055 0.00344 -0.00032 0.01891 -0.00848 21 2PX 0.00354 -0.12298 0.17217 0.00859 -0.04055 22 2PY -0.20944 -0.00796 0.00164 0.07997 0.00960 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.10824 0.00829 -0.00137 0.02947 -0.01317 25 3PX -0.00040 -0.00512 0.19918 0.00213 -0.02258 26 3PY -0.09339 0.00110 0.00102 0.07507 0.00524 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.04799 -0.00311 0.00155 -0.03885 0.00230 29 2S 0.08754 0.00527 -0.00305 0.06556 -0.00392 30 2PX 0.00485 -0.10224 -0.06892 0.01179 0.19492 31 2PY 0.21064 0.00922 -0.00224 -0.10693 -0.01266 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.07679 0.00928 -0.00374 0.14122 -0.00762 34 3PX 0.00275 -0.07845 -0.15042 0.00534 0.11095 35 3PY 0.03253 0.00412 0.00271 -0.02247 -0.00215 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.06137 0.00996 0.05380 0.01610 -0.00267 38 2S -0.10613 -0.02020 -0.09881 -0.02741 0.00972 39 2PX 0.00891 0.06278 0.06456 -0.15374 -0.10673 40 2PY 0.10870 -0.03200 0.08786 -0.04363 0.17855 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.14306 0.01871 -0.05058 -0.04126 -0.02705 43 3PX 0.01877 0.01363 -0.00052 -0.05822 -0.03563 44 3PY 0.06023 0.00850 0.10438 -0.02644 0.07096 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.03351 -0.03878 -0.05301 -0.00252 0.00483 47 2S 0.05829 0.06886 0.09608 0.00280 -0.00701 48 2PX 0.03706 0.06361 0.02846 0.15943 -0.11107 49 2PY 0.06789 -0.04861 -0.00376 0.09170 0.15901 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.06313 0.06914 0.06945 0.01960 -0.01159 52 3PX 0.02276 0.05031 0.05541 0.06458 -0.06248 53 3PY 0.02587 -0.02989 -0.03545 0.02921 0.08003 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.00180 0.02066 -0.13914 0.10500 -0.00454 56 2S 0.00193 0.02375 -0.05446 0.06037 -0.00294 57 8 C 1S 0.06068 -0.00634 0.03547 0.02367 -0.05034 58 2S -0.10489 0.01421 -0.06983 -0.04097 0.08955 59 2PX 0.00927 -0.01350 -0.11422 0.13036 -0.01688 60 2PY -0.01750 -0.15197 0.05362 0.05818 -0.00958 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.13672 0.01977 0.01168 -0.07999 0.12209 63 3PX 0.01298 -0.04785 -0.02960 0.04117 -0.01919 64 3PY -0.00688 -0.10974 -0.06370 0.03173 0.00189 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.05887 -0.00502 -0.05529 0.01785 -0.00004 67 2S -0.10221 0.01208 0.10156 -0.03014 -0.00496 68 2PX -0.01391 0.06520 0.06213 0.13330 -0.10846 69 2PY 0.10314 0.03792 -0.09091 -0.04759 -0.15933 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.13600 -0.02989 0.05651 -0.04751 0.03591 72 3PX -0.01863 0.01390 0.00065 0.05275 -0.03332 73 3PY 0.05797 -0.00582 -0.10547 -0.02902 -0.06115 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.11205 0.00791 -0.10264 0.00389 -0.10627 76 2S -0.04646 0.01027 -0.03262 0.00111 -0.06934 77 11 H 1S 0.03188 0.07638 0.06965 0.05976 -0.10978 78 2S 0.01151 0.02874 0.02092 0.03549 -0.06474 79 12 C 1S -0.03476 0.03927 0.05578 -0.00349 -0.00543 80 2S 0.06105 -0.06961 -0.10104 0.00521 0.00859 81 2PX -0.03702 0.05984 0.03517 -0.15341 -0.08323 82 2PY 0.05444 0.05365 0.01176 0.07538 -0.13942 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.06578 -0.07317 -0.07933 0.01785 0.01142 85 3PX -0.02446 0.04787 0.05919 -0.06496 -0.04946 86 3PY 0.02039 0.03044 0.03641 0.02288 -0.07076 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00208 -0.01716 -0.05670 -0.01882 0.01295 89 2S -0.00475 0.03405 0.10216 0.02926 -0.02286 90 2PX -0.05606 0.06443 -0.09063 -0.19447 0.05636 91 2PY -0.08906 0.00086 0.13248 -0.03453 0.10220 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00199 -0.01858 0.08845 0.06602 -0.02871 94 3PX -0.00638 -0.01244 -0.09135 -0.07979 0.02010 95 3PY -0.02720 0.00730 0.09787 -0.00960 0.02898 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.10700 -0.01626 0.10563 0.00340 0.09846 98 2S -0.04434 -0.01442 0.03384 0.00080 0.06462 99 15 H 1S 0.03666 -0.07638 -0.07838 0.06310 0.08936 100 2S 0.01317 -0.02903 -0.02540 0.03663 0.05223 101 16 H 1S -0.00349 -0.01081 0.14214 0.10219 -0.00921 102 2S 0.00186 -0.01838 0.05626 0.05895 -0.00466 103 17 C 1S -0.04289 0.09667 0.00548 0.00783 0.03649 104 2S 0.07424 -0.17035 -0.01095 -0.01245 -0.06315 105 2PX 0.04939 0.11969 0.00068 0.07511 0.05408 106 2PY 0.10469 -0.01708 0.02087 -0.09169 -0.09569 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.10050 -0.18137 0.00309 -0.03448 -0.08547 109 3PX 0.00712 0.06196 -0.01816 0.03582 0.04184 110 3PY 0.04140 -0.04774 -0.00983 -0.04317 -0.05944 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.03703 -0.09867 -0.00605 0.00686 -0.03640 113 2S 0.06340 0.17392 0.01166 -0.01090 0.06275 114 2PX -0.05360 0.11947 -0.00432 -0.07710 0.05269 115 2PY 0.10548 0.02017 -0.01873 -0.08922 0.08728 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.09537 0.18621 -0.00074 -0.02815 0.08544 118 3PX -0.01214 0.06298 -0.01973 -0.03830 0.04117 119 3PY 0.03580 0.04819 0.01013 -0.04351 0.05422 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.05948 0.14207 -0.00279 -0.07314 0.10369 122 2S 0.02541 0.05304 -0.00398 -0.03916 0.05377 123 20 H 1S 0.06748 -0.13757 0.00275 -0.07475 -0.10864 124 2S 0.02705 -0.05067 0.00427 -0.04058 -0.05653 26 27 28 29 30 O O O O O Eigenvalues -- -0.63417 -0.60788 -0.58379 -0.58191 -0.55753 1 1 C 1S 0.00224 -0.01838 -0.02203 -0.01851 0.01725 2 2S -0.00437 0.03580 0.04235 0.03289 -0.03256 3 2PX 0.08187 -0.00244 -0.14993 0.17146 0.07374 4 2PY 0.13307 -0.14809 0.02293 0.06857 0.15556 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02563 0.00034 0.04964 0.00582 -0.03360 7 3PX 0.06400 0.02745 -0.06265 0.13927 0.04060 8 3PY 0.06969 -0.06464 0.01746 0.05519 0.08269 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00505 0.01477 0.02424 0.02983 -0.01012 11 2S -0.00888 -0.02231 -0.04303 -0.05297 0.01591 12 2PX 0.00805 -0.09829 0.18066 -0.08170 0.00847 13 2PY -0.02772 -0.15915 -0.03227 -0.00474 0.11661 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00823 -0.04578 -0.08230 -0.07479 0.01210 16 3PX 0.01826 0.00429 0.06935 0.01204 0.01258 17 3PY -0.02873 -0.11025 -0.02867 -0.05492 0.05681 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.05898 -0.03669 -0.00973 -0.02669 -0.00093 20 2S 0.10714 0.06701 0.01741 0.04803 0.00199 21 2PX -0.00281 0.01611 -0.21024 0.04588 -0.06654 22 2PY -0.08127 0.16090 0.00264 -0.07314 0.03414 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.14625 0.07601 0.01095 0.01997 0.00307 25 3PX -0.00166 0.00133 -0.09774 0.02256 -0.00231 26 3PY -0.02266 0.13549 0.02854 0.05051 0.00417 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.01068 0.04157 0.01018 0.03275 -0.00147 29 2S -0.01862 -0.07828 -0.01966 -0.06186 0.00297 30 2PX 0.01411 0.01351 -0.19753 0.05793 0.08748 31 2PY 0.14825 -0.10018 0.02674 0.15929 -0.02881 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00950 -0.05487 -0.00315 -0.01509 -0.00458 34 3PX 0.00912 0.01136 -0.09753 0.02707 -0.02235 35 3PY 0.06307 0.01608 0.03334 0.13417 -0.01806 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.00066 -0.00792 -0.00231 -0.02595 -0.00065 38 2S -0.00008 0.01348 0.00455 0.04722 0.00236 39 2PX 0.04837 -0.07111 0.20426 0.10415 0.04616 40 2PY -0.12730 -0.13869 0.00726 -0.00618 0.24168 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00283 0.01094 -0.00068 0.05245 0.02791 43 3PX 0.02113 -0.05297 0.07257 0.03314 0.00871 44 3PY -0.07507 -0.10672 -0.01136 -0.04118 0.17217 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.01170 0.01274 -0.00532 0.02400 -0.01194 47 2S -0.02480 -0.02442 0.01129 -0.04379 0.02267 48 2PX 0.11394 0.01394 -0.21393 -0.12661 -0.07280 49 2PY -0.12607 0.16051 -0.02084 -0.02205 -0.15862 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00367 0.00089 0.02249 -0.03571 0.01775 52 3PX 0.04346 -0.03479 -0.12263 -0.10933 -0.00683 53 3PY -0.04995 0.07230 -0.00159 0.01329 -0.07956 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.08697 -0.02965 -0.05034 0.14914 0.08143 56 2S 0.05145 -0.02838 -0.04495 0.08651 0.05997 57 8 C 1S -0.00057 0.01621 -0.00294 0.03873 0.00694 58 2S 0.00074 -0.02466 0.00700 -0.06858 -0.01146 59 2PX -0.00862 0.06794 0.21627 -0.01372 0.04882 60 2PY -0.02669 -0.15918 -0.01658 -0.03059 -0.09382 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.02052 -0.06360 0.01365 -0.11011 0.00292 63 3PX -0.01907 -0.01290 0.06138 -0.03759 0.04650 64 3PY -0.02462 -0.09784 -0.02045 -0.05779 -0.03496 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00079 -0.00520 -0.01002 -0.02349 0.00009 67 2S -0.00046 0.00927 0.01858 0.04158 0.00004 68 2PX -0.06355 0.03473 0.14911 -0.18534 0.06278 69 2PY -0.14802 -0.11768 -0.03214 -0.03022 -0.20639 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00360 0.00889 0.02020 0.05194 -0.02508 72 3PX -0.02581 0.04090 0.06115 -0.06658 0.01507 73 3PY -0.08208 -0.09095 -0.02826 -0.05388 -0.14561 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.08511 0.10135 0.00439 0.04180 -0.16929 76 2S 0.05431 0.05881 0.00007 0.01783 -0.10896 77 11 H 1S 0.08717 -0.05668 -0.11714 -0.10156 0.02253 78 2S 0.06264 -0.02808 -0.08019 -0.05407 0.00717 79 12 C 1S 0.01138 0.00901 0.01761 0.01811 0.00741 80 2S -0.02420 -0.01701 -0.03269 -0.03324 -0.01327 81 2PX -0.13162 0.02657 -0.13877 0.19950 -0.05909 82 2PY -0.14620 0.15341 0.03993 -0.01279 0.17822 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.00494 0.00131 -0.03967 -0.02182 -0.01271 85 3PX -0.05362 0.04860 -0.05653 0.14846 -0.01045 86 3PY -0.05937 0.06729 0.02251 0.01409 0.09099 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00361 -0.01855 0.00661 -0.02670 -0.01226 89 2S -0.00657 0.03661 -0.01310 0.04906 0.02296 90 2PX -0.08083 0.02608 -0.21400 -0.06195 0.03653 91 2PY 0.15521 -0.14477 -0.00987 0.04924 -0.17764 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.02511 0.01008 -0.03556 0.03667 0.03160 94 3PX -0.06234 -0.01094 -0.12452 -0.07719 0.03133 95 3PY 0.07756 -0.06409 -0.00108 0.04380 -0.08555 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.09916 0.08507 0.02918 0.05936 0.14242 98 2S 0.06462 0.04975 0.01547 0.03037 0.08966 99 15 H 1S 0.10273 -0.07277 0.05010 -0.14272 -0.03023 100 2S 0.07297 -0.04111 0.04274 -0.08388 -0.01614 101 16 H 1S 0.09373 -0.04331 0.10987 0.08925 -0.07596 102 2S 0.05654 -0.03749 0.07544 0.04387 -0.05360 103 17 C 1S 0.00464 0.00137 -0.00596 -0.00795 -0.00549 104 2S -0.00862 -0.00305 0.01139 0.01439 0.01151 105 2PX -0.12004 0.01080 0.06735 0.17773 -0.07270 106 2PY 0.10346 0.18410 -0.04144 0.00877 0.10837 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00301 0.00916 0.02660 0.02663 -0.00901 109 3PX -0.05635 0.00608 0.04057 0.07819 -0.05343 110 3PY 0.05011 0.08219 -0.02733 -0.00841 0.08721 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00172 0.00041 0.00230 -0.00681 0.01156 113 2S -0.00360 -0.00171 -0.00451 0.01220 -0.02253 114 2PX 0.12792 -0.00599 -0.04582 -0.18877 0.03681 115 2PY 0.11083 0.18083 0.06567 -0.03343 -0.09235 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.01099 0.01702 -0.01072 0.03531 -0.00985 118 3PX 0.06178 -0.00396 -0.01194 -0.09326 -0.00035 119 3PY 0.05456 0.07715 0.02960 -0.03839 -0.07112 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.10214 0.08912 0.01133 -0.08706 -0.05151 122 2S 0.06658 0.06334 0.00669 -0.05610 -0.02515 123 20 H 1S 0.09117 0.08975 -0.04016 -0.05618 0.10081 124 2S 0.06040 0.06295 -0.02559 -0.03870 0.06142 31 32 33 34 35 O O O O O Eigenvalues -- -0.55641 -0.54540 -0.50123 -0.47748 -0.47305 1 1 C 1S 0.00000 0.00449 0.00098 0.00270 -0.00153 2 2S 0.00000 -0.01060 -0.00316 -0.00672 0.00070 3 2PX 0.00000 0.14787 0.07896 0.14796 -0.00420 4 2PY 0.00000 -0.03833 -0.13847 0.00838 -0.16763 5 2PZ 0.12321 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.01093 0.02355 -0.01226 0.05376 7 3PX 0.00000 0.06928 0.02467 0.11221 -0.05304 8 3PY 0.00000 0.02026 -0.08923 0.02457 -0.09038 9 3PZ 0.08581 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 0.00390 -0.01864 0.00445 0.00566 11 2S 0.00000 -0.01076 0.03192 -0.00483 -0.01688 12 2PX 0.00000 -0.14649 -0.11567 -0.17875 0.03610 13 2PY 0.00000 0.06285 0.18013 -0.09945 0.19835 14 2PZ 0.17889 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 0.02167 0.01798 0.00102 0.02384 16 3PX 0.00000 -0.11201 -0.02970 -0.08822 -0.05317 17 3PY 0.00000 0.04376 0.15097 -0.06250 0.16874 18 3PZ 0.11904 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00000 -0.00657 0.00093 -0.00036 -0.00048 20 2S 0.00000 0.01417 -0.00194 0.00086 0.00090 21 2PX 0.00000 0.01636 -0.05345 0.24678 -0.05279 22 2PY 0.00000 0.15962 0.00614 -0.04464 -0.22011 23 2PZ 0.23131 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00409 0.00469 -0.00641 -0.03188 25 3PX 0.00000 0.00331 0.05408 0.15599 -0.02831 26 3PY 0.00000 0.01338 0.01566 -0.03832 -0.22264 27 3PZ 0.16253 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00000 0.00771 0.00030 -0.00007 0.00096 29 2S 0.00000 -0.01276 -0.00100 0.00066 0.00297 30 2PX 0.00000 -0.02942 -0.10779 -0.18788 0.02213 31 2PY 0.00000 -0.09154 -0.00880 0.04153 0.22545 32 2PZ 0.19064 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 -0.03878 0.00541 -0.00865 -0.07134 34 3PX 0.00000 -0.00638 -0.11484 -0.13500 0.01582 35 3PY 0.00000 -0.07861 0.00156 0.02088 0.09759 36 3PZ 0.12810 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 -0.01803 -0.00453 0.00944 0.00713 38 2S 0.00000 0.03468 0.00627 -0.01797 -0.01505 39 2PX 0.00000 0.03425 0.06242 0.20645 0.00970 40 2PY 0.00000 0.09578 -0.03213 -0.03744 -0.13906 41 2PZ 0.11795 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.04064 0.04946 -0.02435 -0.00616 43 3PX 0.00000 0.03420 0.01346 0.09421 0.00712 44 3PY 0.00000 0.05064 -0.02024 -0.02503 -0.10245 45 3PZ 0.08216 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 -0.00396 -0.01178 0.00165 -0.00477 47 2S 0.00000 0.00853 0.02410 -0.00275 0.00868 48 2PX 0.00000 -0.13342 -0.11073 -0.13418 0.00726 49 2PY 0.00000 0.03798 0.12840 -0.04097 0.17178 50 2PZ 0.10082 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.01183 0.01539 0.00011 0.01095 52 3PX 0.00000 -0.07421 -0.07246 -0.10708 -0.00244 53 3PY 0.00000 0.04659 0.06485 -0.00636 0.10114 54 3PZ 0.07199 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.07307 -0.00855 0.10758 -0.07868 56 2S 0.00000 0.05392 -0.00276 0.08379 -0.05560 57 8 C 1S 0.00000 0.00441 0.01650 -0.00264 0.00779 58 2S 0.00000 -0.01145 -0.02791 -0.00095 -0.01873 59 2PX 0.00000 0.12292 -0.13470 -0.18299 0.02693 60 2PY 0.00000 0.08188 -0.20260 0.15805 0.13787 61 2PZ 0.16770 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.01361 -0.02161 0.01313 0.02641 63 3PX 0.00000 0.09958 -0.06146 -0.07201 0.08386 64 3PY 0.00000 0.05155 -0.16691 0.10319 0.11717 65 3PZ 0.11141 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 -0.01875 0.00543 -0.00534 0.00985 67 2S 0.00000 0.03556 -0.00743 0.01092 -0.01986 68 2PX 0.00000 -0.02828 0.07247 0.19693 -0.06701 69 2PY 0.00000 0.17515 0.03223 -0.02161 -0.13360 70 2PZ 0.10958 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.04915 -0.05342 0.01175 -0.01731 72 3PX 0.00000 -0.02935 0.02232 0.09240 -0.03296 73 3PY 0.00000 0.10760 0.01869 -0.02034 -0.09495 74 3PZ 0.07668 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 -0.04799 0.03434 0.02508 0.11330 76 2S 0.00000 -0.04262 0.02341 0.02429 0.09611 77 11 H 1S 0.00000 -0.09503 -0.10946 -0.08733 -0.05555 78 2S 0.00000 -0.06826 -0.08908 -0.06289 -0.04608 79 12 C 1S 0.00000 -0.00649 0.01267 -0.00112 -0.00241 80 2S 0.00000 0.01230 -0.02563 0.00287 0.00481 81 2PX 0.00000 0.13428 -0.12576 -0.13815 0.02399 82 2PY 0.00000 -0.02383 -0.13921 0.09545 0.13314 83 2PZ 0.08774 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.01834 -0.01851 -0.00240 0.00614 85 3PX 0.00000 0.06718 -0.08069 -0.10683 0.02612 86 3PY 0.00000 0.01082 -0.07270 0.04086 0.08312 87 3PZ 0.06325 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00933 -0.00189 -0.00425 0.00067 89 2S 0.00000 -0.01908 0.00482 0.00812 -0.00301 90 2PX 0.00000 -0.15345 0.10361 0.14500 -0.05063 91 2PY 0.00000 0.02478 0.15003 -0.06467 -0.13791 92 2PZ 0.10706 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.00453 -0.02477 0.02718 0.03316 94 3PX 0.00000 -0.07559 0.03758 0.12231 0.00311 95 3PY 0.00000 0.04837 0.08771 -0.05200 -0.06561 96 3PZ 0.07582 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 -0.10412 -0.03712 0.01831 0.10719 98 2S 0.00000 -0.07954 -0.02584 0.01155 0.09349 99 15 H 1S 0.00000 -0.07171 0.12217 0.06954 -0.06643 100 2S 0.00000 -0.05355 0.09918 0.04840 -0.05237 101 16 H 1S 0.00000 0.09299 0.00234 -0.12810 -0.03163 102 2S 0.00000 0.06861 -0.00156 -0.09813 -0.01986 103 17 C 1S 0.00000 0.01454 0.01538 -0.00331 -0.00858 104 2S 0.00000 -0.02733 -0.02488 0.00247 0.01435 105 2PX 0.00000 -0.24525 0.00969 -0.02585 -0.15683 106 2PY 0.00000 0.01763 0.22132 -0.11764 -0.11693 107 2PZ 0.08674 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.04084 -0.06546 0.02492 0.00975 109 3PX 0.00000 -0.12470 -0.03855 0.00321 -0.09568 110 3PY 0.00000 0.02063 0.13623 -0.08375 -0.04525 111 3PZ 0.06165 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.01239 -0.01557 -0.00020 -0.01103 113 2S 0.00000 -0.02314 0.02545 0.00302 0.01753 114 2PX 0.00000 0.24826 -0.03011 0.02023 0.15358 115 2PY 0.00000 0.02495 -0.20605 0.07034 -0.17150 116 2PZ 0.08809 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.03726 0.06742 -0.01564 0.02259 118 3PX 0.00000 0.12809 -0.06246 0.03048 0.08310 119 3PY 0.00000 0.02986 -0.13040 0.06018 -0.08216 120 3PZ 0.06172 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.10989 -0.12056 0.06068 -0.01637 122 2S 0.00000 0.08282 -0.08636 0.04401 -0.02030 123 20 H 1S 0.00000 0.09712 0.11403 -0.06452 0.01411 124 2S 0.00000 0.07542 0.08227 -0.04916 0.00300 36 37 38 39 40 O O O O O Eigenvalues -- -0.44599 -0.43250 -0.32260 -0.30124 -0.28892 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.20795 0.04291 -0.20262 -0.12847 0.09218 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.17012 0.03525 -0.19799 -0.13185 0.10321 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 2S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ -0.13966 0.14384 -0.01642 -0.17604 0.17512 15 3S 0.00000 0.00000 0.00000 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ -0.11987 0.12001 -0.01990 -0.16502 0.17459 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.01481 0.04255 0.22389 -0.18852 -0.05822 24 3S 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.01272 0.03520 0.21238 -0.17950 -0.05939 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00398 -0.19310 0.23492 0.05241 0.02650 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00318 -0.16327 0.22038 0.04321 0.02700 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ -0.13189 -0.18431 -0.00412 0.18379 -0.17015 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ -0.11345 -0.15502 -0.00614 0.19280 -0.17299 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.20322 -0.10415 -0.19634 0.09871 -0.13656 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.17114 -0.09084 -0.19445 0.09903 -0.15344 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ 0.15715 0.12274 -0.00689 -0.05653 -0.24711 62 3S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.13450 0.10240 -0.01237 -0.05012 -0.24372 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.11992 -0.18471 0.00035 0.06622 0.24799 71 3S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.10445 -0.15714 -0.00302 0.07427 0.25891 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.19479 -0.11001 -0.21133 0.01061 0.15789 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.16534 -0.09677 -0.21055 0.00458 0.17453 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.21080 0.01522 -0.21441 -0.05973 -0.13901 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.17465 0.01246 -0.21108 -0.05906 -0.15301 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.04363 0.19567 0.00821 0.28351 0.00512 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.03175 0.17195 0.00954 0.29775 0.00644 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ -0.01925 0.19985 0.00527 0.24838 0.13635 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.01052 0.17495 0.00657 0.26220 0.14444 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.06051 0.13936 0.20447 0.21606 0.24552 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03479 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03015 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.08640 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.03149 5 2PZ 0.17353 -0.20515 0.09365 -0.05691 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.45903 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.33648 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.24502 9 3PZ 0.25942 -0.38922 0.15975 -0.17651 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.01117 11 2S 0.00000 0.00000 0.00000 0.00000 0.00286 12 2PX 0.00000 0.00000 0.00000 0.00000 -0.02212 13 2PY 0.00000 0.00000 0.00000 0.00000 -0.04646 14 2PZ -0.15697 0.00825 0.05821 0.22590 0.00000 15 3S 0.00000 0.00000 0.00000 0.00000 -0.23698 16 3PX 0.00000 0.00000 0.00000 0.00000 0.05680 17 3PY 0.00000 0.00000 0.00000 0.00000 -0.00513 18 3PZ -0.23945 0.00536 0.11123 0.47576 0.00000 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.02488 20 2S 0.00000 0.00000 0.00000 0.00000 -0.05412 21 2PX 0.00000 0.00000 0.00000 0.00000 -0.00145 22 2PY 0.00000 0.00000 0.00000 0.00000 0.01144 23 2PZ -0.01074 0.23262 0.01611 -0.14253 0.00000 24 3S 0.00000 0.00000 0.00000 0.00000 0.16884 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00611 26 3PY 0.00000 0.00000 0.00000 0.00000 -0.04414 27 3PZ -0.01482 0.43582 0.03530 -0.31662 0.00000 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.01843 29 2S 0.00000 0.00000 0.00000 0.00000 -0.00769 30 2PX 0.00000 0.00000 0.00000 0.00000 -0.00092 31 2PY 0.00000 0.00000 0.00000 0.00000 0.01213 32 2PZ -0.00896 -0.22165 0.03894 -0.23041 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 -0.38778 34 3PX 0.00000 0.00000 0.00000 0.00000 -0.01439 35 3PY 0.00000 0.00000 0.00000 0.00000 -0.17409 36 3PZ -0.01122 -0.41651 0.07222 -0.44751 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.03271 38 2S 0.00000 0.00000 0.00000 0.00000 -0.02281 39 2PX 0.00000 0.00000 0.00000 0.00000 -0.03612 40 2PY 0.00000 0.00000 0.00000 0.00000 0.12120 41 2PZ -0.19486 -0.01639 0.12004 0.23366 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 -0.49373 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.03871 44 3PY 0.00000 0.00000 0.00000 0.00000 0.53951 45 3PZ -0.30367 -0.03118 0.23624 0.54410 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.03275 47 2S 0.00000 0.00000 0.00000 0.00000 -0.00840 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.10426 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04767 50 2PZ 0.10110 0.20370 -0.17819 -0.12345 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 -0.66812 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.23358 53 3PY 0.00000 0.00000 0.00000 0.00000 0.10623 54 3PZ 0.15917 0.39445 -0.33593 -0.29590 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.03432 56 2S 0.00000 0.00000 0.00000 0.00000 0.77860 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00974 58 2S 0.00000 0.00000 0.00000 0.00000 0.00426 59 2PX 0.00000 0.00000 0.00000 0.00000 0.02277 60 2PY 0.00000 0.00000 0.00000 0.00000 -0.04638 61 2PZ 0.16786 0.00818 -0.11596 0.19668 0.00000 62 3S 0.00000 0.00000 0.00000 0.00000 -0.20314 63 3PX 0.00000 0.00000 0.00000 0.00000 -0.04472 64 3PY 0.00000 0.00000 0.00000 0.00000 -0.01694 65 3PZ 0.25289 -0.00177 -0.23285 0.41399 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.03010 67 2S 0.00000 0.00000 0.00000 0.00000 -0.01906 68 2PX 0.00000 0.00000 0.00000 0.00000 0.03884 69 2PY 0.00000 0.00000 0.00000 0.00000 0.11377 70 2PZ 0.20593 -0.01406 -0.17948 0.18144 0.00000 71 3S 0.00000 0.00000 0.00000 0.00000 -0.48025 72 3PX 0.00000 0.00000 0.00000 0.00000 0.05463 73 3PY 0.00000 0.00000 0.00000 0.00000 0.49951 74 3PZ 0.31982 -0.02006 -0.36461 0.43406 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.01964 76 2S 0.00000 0.00000 0.00000 0.00000 0.89537 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.03282 78 2S 0.00000 0.00000 0.00000 0.00000 0.75417 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.02947 80 2S 0.00000 0.00000 0.00000 0.00000 -0.00781 81 2PX 0.00000 0.00000 0.00000 0.00000 0.09474 82 2PY 0.00000 0.00000 0.00000 0.00000 0.03908 83 2PZ -0.09974 0.21538 0.20137 -0.06328 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 -0.59006 85 3PX 0.00000 0.00000 0.00000 0.00000 0.21345 86 3PY 0.00000 0.00000 0.00000 0.00000 0.08822 87 3PZ -0.15377 0.41479 0.38693 -0.16649 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.03155 89 2S 0.00000 0.00000 0.00000 0.00000 -0.02757 90 2PX 0.00000 0.00000 0.00000 0.00000 0.07736 91 2PY 0.00000 0.00000 0.00000 0.00000 -0.02952 92 2PZ -0.16778 -0.21765 -0.07475 -0.07547 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 -0.41879 94 3PX 0.00000 0.00000 0.00000 0.00000 0.29420 95 3PY 0.00000 0.00000 0.00000 0.00000 -0.22907 96 3PZ -0.24916 -0.41166 -0.11462 -0.19428 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.01647 98 2S 0.00000 0.00000 0.00000 0.00000 0.83492 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.03046 100 2S 0.00000 0.00000 0.00000 0.00000 0.67576 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.03232 102 2S 0.00000 0.00000 0.00000 0.00000 0.70533 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00100 104 2S 0.00000 0.00000 0.00000 0.00000 0.00356 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00876 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.05467 107 2PZ 0.17203 -0.01179 0.27294 -0.04325 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 -0.06699 109 3PX 0.00000 0.00000 0.00000 0.00000 0.04800 110 3PY 0.00000 0.00000 0.00000 0.00000 -0.18277 111 3PZ 0.25782 -0.01662 0.55934 -0.07084 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00051 113 2S 0.00000 0.00000 0.00000 0.00000 0.00341 114 2PX 0.00000 0.00000 0.00000 0.00000 -0.00900 115 2PY 0.00000 0.00000 0.00000 0.00000 -0.05886 116 2PZ -0.17688 -0.01001 -0.25105 -0.10635 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 -0.08350 118 3PX 0.00000 0.00000 0.00000 0.00000 -0.04601 119 3PY 0.00000 0.00000 0.00000 0.00000 -0.19951 120 3PZ -0.26461 -0.01368 -0.52034 -0.20651 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00154 122 2S 0.00000 0.00000 0.00000 0.00000 0.26659 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00418 124 2S 0.00000 0.00000 0.00000 0.00000 0.25306 46 47 48 49 50 V V V V V Eigenvalues -- 0.26700 0.28587 0.29159 0.29780 0.31455 1 1 C 1S -0.03483 0.00943 -0.03409 -0.03862 0.00000 2 2S 0.02796 0.00842 0.01191 0.04322 0.00000 3 2PX 0.09511 -0.06518 0.06810 0.05473 0.00000 4 2PY 0.05764 -0.03010 0.08688 0.03516 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20079 6 3S 0.47638 -0.35078 0.80292 0.46042 0.00000 7 3PX 0.40455 -0.29365 0.15864 0.55046 0.00000 8 3PY 0.27399 -0.20732 0.26818 0.08538 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.54846 10 2 C 1S -0.01862 0.00368 -0.00602 0.01599 0.00000 11 2S 0.01991 0.01373 0.00609 -0.06512 0.00000 12 2PX -0.02237 -0.00118 -0.00885 0.01444 0.00000 13 2PY 0.00127 -0.00312 0.09215 -0.02635 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 -0.23701 15 3S 0.32460 -0.29075 0.05875 0.56215 0.00000 16 3PX -0.05631 0.25190 -0.17464 -0.11713 0.00000 17 3PY -0.13838 0.04138 0.34582 -0.19312 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50410 19 3 C 1S 0.00073 0.01182 0.00303 -0.00013 0.00000 20 2S -0.00253 -0.02870 -0.01549 -0.00079 0.00000 21 2PX 0.03198 -0.00275 0.00198 0.02585 0.00000 22 2PY 0.00006 -0.05853 0.05302 -0.00390 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01215 24 3S 0.00771 0.11218 0.24956 0.00427 0.00000 25 3PX -0.14590 0.01394 -0.00625 -0.40440 0.00000 26 3PY -0.00059 0.22880 -0.20177 0.01573 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02429 28 4 C 1S 0.00016 -0.00914 -0.02056 0.00059 0.00000 29 2S 0.00001 0.00199 0.06854 -0.00181 0.00000 30 2PX 0.00125 -0.00014 -0.00071 0.02821 0.00000 31 2PY -0.00005 0.02236 0.04196 -0.00074 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.01229 33 3S -0.01151 0.32464 -0.34996 0.01742 0.00000 34 3PX 0.03855 -0.01116 0.00535 0.55963 0.00000 35 3PY -0.00622 0.20968 -0.24571 0.00554 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.02636 37 5 C 1S -0.03298 -0.02039 0.04141 0.02006 0.00000 38 2S 0.03390 0.00396 -0.02967 0.00703 0.00000 39 2PX -0.00880 0.00721 0.00234 0.03487 0.00000 40 2PY -0.05678 -0.09112 0.11438 0.04222 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.11274 42 3S 0.36966 0.43274 -0.66743 -0.72758 0.00000 43 3PX -0.10067 0.03587 -0.07491 0.16939 0.00000 44 3PY -0.24230 -0.38783 0.66052 -0.06566 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.23001 46 6 C 1S -0.03606 -0.00373 -0.02505 0.03305 0.00000 47 2S 0.00749 -0.00018 0.03116 -0.03995 0.00000 48 2PX 0.11388 0.02755 0.01773 -0.03774 0.00000 49 2PY -0.06847 -0.00336 -0.01007 -0.01372 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15746 51 3S 0.74100 0.05966 0.25962 -0.37539 0.00000 52 3PX 0.31028 0.09935 0.20168 -0.45893 0.00000 53 3PY -0.19617 0.00354 -0.21798 -0.00182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.42039 55 7 H 1S -0.01887 -0.00955 -0.01615 0.02007 0.00000 56 2S -0.85771 0.51430 -0.76964 -0.75536 0.00000 57 8 C 1S 0.01948 0.00441 -0.00512 -0.01716 0.00000 58 2S -0.01953 0.01084 0.00788 0.06737 0.00000 59 2PX -0.02071 0.00347 0.01565 0.01157 0.00000 60 2PY -0.00205 -0.00193 0.09167 0.02201 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.24379 62 3S -0.33406 -0.25920 0.02313 -0.53298 0.00000 63 3PX -0.05491 -0.23152 0.18259 -0.15049 0.00000 64 3PY 0.13937 0.03039 0.34343 0.18416 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.50747 66 9 C 1S 0.03638 -0.01969 0.04230 -0.02366 0.00000 67 2S -0.03619 0.00497 -0.03165 -0.00544 0.00000 68 2PX -0.00553 -0.01086 0.00546 0.03461 0.00000 69 2PY 0.06387 -0.08797 0.11106 -0.05539 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12190 71 3S -0.42245 0.39294 -0.65563 0.77004 0.00000 72 3PX -0.08482 -0.04723 0.09233 0.16523 0.00000 73 3PY 0.27856 -0.38663 0.64996 -0.00293 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.24304 75 10 H 1S -0.03299 0.00637 -0.00584 0.00027 0.00000 76 2S -0.56217 -0.63404 1.02663 0.27094 0.00000 77 11 H 1S -0.01646 -0.00185 -0.00534 0.00618 0.00000 78 2S -0.87396 -0.14850 -0.41335 0.56893 0.00000 79 12 C 1S 0.03841 -0.00230 -0.02823 -0.03343 0.00000 80 2S -0.00760 -0.00292 0.03476 0.03924 0.00000 81 2PX 0.12508 -0.02551 -0.02034 -0.03572 0.00000 82 2PY 0.06970 -0.00249 -0.01412 0.01522 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.16042 84 3S -0.78121 0.05391 0.30620 0.39538 0.00000 85 3PX 0.33415 -0.06910 -0.23365 -0.43671 0.00000 86 3PY 0.19664 0.01084 -0.22258 0.02897 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.41885 88 13 C 1S 0.03833 0.00632 -0.03255 0.04415 0.00000 89 2S -0.03098 0.01155 0.00835 -0.04518 0.00000 90 2PX 0.10278 0.05811 -0.05843 0.05894 0.00000 91 2PY -0.06470 -0.02611 0.08437 -0.04575 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 -0.20250 93 3S -0.53317 -0.30287 0.76346 -0.58712 0.00000 94 3PX 0.42865 0.23759 -0.09923 0.55334 0.00000 95 3PY -0.30887 -0.17773 0.26142 -0.12759 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.53356 97 14 H 1S 0.03361 0.00632 -0.00523 0.00117 0.00000 98 2S 0.62845 -0.61649 1.01731 -0.36912 0.00000 99 15 H 1S 0.01848 -0.00071 -0.00602 -0.00661 0.00000 100 2S 0.93420 -0.11328 -0.46856 -0.55350 0.00000 101 16 H 1S 0.02156 -0.01002 -0.01609 -0.01908 0.00000 102 2S 0.94123 0.42955 -0.69854 0.84491 0.00000 103 17 C 1S -0.00157 0.04769 0.04904 0.07226 0.00000 104 2S 0.01360 -0.02547 -0.03063 -0.08607 0.00000 105 2PX -0.01722 0.11020 0.07262 0.04515 0.00000 106 2PY -0.04722 -0.13834 -0.01020 -0.06422 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15312 108 3S -0.13193 -0.86946 -0.78970 -0.83239 0.00000 109 3PX -0.08989 0.42839 0.30182 0.30588 0.00000 110 3PY -0.12699 -0.50992 -0.01118 -0.72105 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.45005 112 18 C 1S 0.00253 0.05042 0.04609 -0.07146 0.00000 113 2S -0.01366 -0.02823 -0.02712 0.08543 0.00000 114 2PX -0.01783 -0.11489 -0.07132 0.04291 0.00000 115 2PY 0.04262 -0.13931 -0.00103 0.05899 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.15158 117 3S 0.11000 -0.90698 -0.74758 0.81664 0.00000 118 3PX -0.09701 -0.45397 -0.29704 0.31444 0.00000 119 3PY 0.11229 -0.52917 0.04815 0.69239 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.44861 121 19 H 1S 0.02517 0.01702 0.01648 -0.00312 0.00000 122 2S -0.04059 1.34112 0.57773 -1.21823 0.00000 123 20 H 1S -0.02432 0.01828 0.01459 0.00177 0.00000 124 2S 0.07798 1.29101 0.64296 1.25401 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 0.32319 0.33128 0.34272 0.39744 0.44095 1 1 C 1S -0.04442 -0.03190 0.01933 0.05488 0.00944 2 2S 0.06709 0.03048 -0.07433 -0.05784 -0.01925 3 2PX 0.06157 0.10641 -0.00103 -0.00486 0.07794 4 2PY 0.01607 0.04279 0.03009 0.00965 -0.00642 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.30311 0.29632 0.42383 -0.77195 -0.28346 7 3PX 0.68929 0.65630 -0.69604 -0.32783 0.13774 8 3PY 0.21350 0.34305 -0.05905 -0.17236 0.95314 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.00119 -0.01095 0.02617 -0.06721 0.05984 11 2S -0.02684 0.01445 -0.00446 0.05219 -0.05267 12 2PX -0.01178 -0.04336 0.05934 0.04015 0.03886 13 2PY 0.04902 0.09544 -0.00757 0.21122 -0.02509 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.34385 0.19735 -1.05407 0.82706 -1.09326 16 3PX 0.07356 0.20649 -0.10850 0.11038 0.03666 17 3PY -0.15048 -0.23662 0.55057 1.04631 -0.22792 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.01495 -0.00046 -0.00126 -0.00359 -0.00025 20 2S 0.00767 0.00001 -0.00122 -0.03611 0.00079 21 2PX 0.00328 0.01678 0.05943 -0.00016 0.22574 22 2PY 0.02348 -0.00061 -0.00029 0.05359 -0.00421 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.65950 0.00103 0.07252 0.59896 -0.02095 25 3PX 0.06324 -0.14675 0.85817 0.01172 0.55768 26 3PY 0.33265 0.00505 -0.03968 0.01126 -0.04927 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.01140 0.00041 0.00091 0.00446 -0.00075 29 2S -0.03936 -0.00088 0.00353 0.00828 0.00067 30 2PX 0.00848 0.05739 0.11691 -0.00425 -0.02117 31 2PY 0.04176 0.00130 -0.00236 0.10072 0.00101 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 1.00962 0.00483 -0.10657 -0.20669 0.01072 34 3PX -0.04113 0.18365 -0.51297 -0.02288 0.58685 35 3PY 0.25762 0.00645 -0.01754 0.07534 -0.01854 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.02704 0.03145 0.06098 -0.03262 0.00369 38 2S 0.05687 -0.00604 -0.09276 0.01751 0.00093 39 2PX 0.01186 0.02238 -0.00914 0.00482 0.06129 40 2PY 0.00820 0.09855 0.07701 0.01894 -0.08000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.10320 -0.69271 -0.28871 0.71027 -0.20889 43 3PX 0.31235 0.10230 -0.07761 0.20851 0.28468 44 3PY -0.34598 0.26131 0.99193 0.13890 -0.73583 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.06656 0.01417 -0.05505 -0.00633 -0.01128 47 2S -0.07059 -0.01524 0.06839 0.03123 -0.03139 48 2PX -0.06438 -0.03567 0.09969 0.00493 -0.01127 49 2PY 0.05313 0.03063 -0.01854 0.11990 0.07869 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.85992 -0.11417 0.45810 -0.27861 0.70862 52 3PX -0.69707 -0.31631 0.92755 0.28551 -0.39179 53 3PY 0.43478 0.10946 -0.43819 0.53566 0.76574 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.01784 -0.01985 0.01084 -0.05567 -0.04236 56 2S -0.94788 -1.01700 0.42890 0.59496 -0.56166 57 8 C 1S -0.00388 0.00875 -0.02619 -0.07084 -0.06059 58 2S -0.02607 -0.01451 0.01009 0.05347 0.05087 59 2PX 0.02359 -0.04856 0.05765 -0.05092 0.04330 60 2PY 0.05057 -0.08575 0.00334 0.21311 0.03790 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.41884 -0.13763 0.92736 0.91322 1.09953 63 3PX -0.09196 0.19603 -0.08676 -0.14668 0.13498 64 3PY -0.21714 0.23790 -0.47543 0.99277 0.27205 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.03668 -0.03389 -0.05754 -0.03374 -0.00053 67 2S 0.07144 0.00753 0.08224 0.01913 -0.00328 68 2PX -0.02377 0.02157 -0.01089 -0.02428 0.06726 69 2PY 0.00201 -0.10371 -0.07223 0.03087 0.07095 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.16426 0.71912 0.32070 0.66423 0.14300 72 3PX -0.34342 0.09637 -0.04213 -0.26427 0.29701 73 3PY -0.44877 -0.29341 -0.86854 0.17650 0.65955 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.01228 0.00814 0.04492 0.04346 0.02823 76 2S -0.36472 0.70166 1.31445 -0.08279 -0.64702 77 11 H 1S 0.00399 -0.00534 -0.00285 -0.02233 0.00360 78 2S 1.25073 0.40685 -1.30108 0.11413 0.45986 79 12 C 1S 0.07718 -0.01458 0.04509 -0.00156 0.00992 80 2S -0.08145 0.01468 -0.05807 0.02802 0.03268 81 2PX 0.07169 -0.03354 0.08373 -0.01100 -0.00420 82 2PY 0.05909 -0.02453 0.01478 0.12227 -0.07814 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.96125 0.12554 -0.37133 -0.30748 -0.66875 85 3PX 0.78469 -0.29520 0.76980 -0.29615 -0.34192 86 3PY 0.47371 -0.07656 0.34186 0.55567 -0.75861 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.04828 0.03387 -0.01320 0.05651 -0.01141 89 2S 0.07731 -0.03239 0.06218 -0.05838 0.01671 90 2PX -0.05816 0.10305 0.00779 -0.01008 0.07941 91 2PY 0.01237 -0.04513 -0.02826 0.00022 0.00259 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.29254 -0.36113 -0.37707 -0.82703 0.37186 94 3PX -0.74337 0.63015 -0.54613 0.22453 0.16542 95 3PY 0.23518 -0.34904 0.04320 -0.17385 -0.92441 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00410 -0.00607 -0.04666 0.04045 -0.02860 98 2S -0.53139 -0.74734 -1.20591 -0.03687 0.60345 99 15 H 1S 0.00562 0.00532 0.00365 -0.02661 -0.00379 100 2S 1.41272 -0.37753 1.07497 0.11194 -0.41594 101 16 H 1S -0.02183 0.01749 -0.00908 -0.05911 0.04366 102 2S -0.99526 1.01823 -0.28969 0.53227 0.56200 103 17 C 1S 0.01467 -0.04994 0.00039 0.05918 -0.04067 104 2S -0.00995 0.07636 -0.01576 -0.04641 0.03166 105 2PX -0.00416 -0.05120 0.04273 0.05218 0.15223 106 2PY -0.01857 0.05525 -0.00855 0.16516 0.04375 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.15282 0.29402 0.31260 -0.90634 1.01394 109 3PX 0.13047 -0.51196 0.40650 0.34334 1.49082 110 3PY -0.07665 0.66631 -0.18734 0.78764 0.44369 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.01289 0.05268 -0.00100 0.05645 0.04339 113 2S -0.00495 -0.07818 0.01598 -0.03973 -0.03212 114 2PX 0.00911 -0.05638 0.03994 -0.05040 0.15142 115 2PY -0.01247 -0.05063 0.01314 0.16096 -0.04422 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.17738 -0.33284 -0.31108 -0.90645 -1.05952 118 3PX -0.07232 -0.55048 0.42244 -0.33307 1.47072 119 3PY -0.00895 -0.63975 0.19758 0.81156 -0.44179 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.02589 0.02640 -0.02563 -0.06874 -0.05750 122 2S 0.16527 1.14023 -0.35823 -0.17440 -0.19594 123 20 H 1S 0.02798 -0.02741 0.02100 -0.06770 0.05689 124 2S 0.25334 -1.11856 0.32586 -0.17129 0.18321 56 57 58 59 60 V V V V V Eigenvalues -- 0.45003 0.45402 0.47961 0.49947 0.51402 1 1 C 1S 0.02581 0.00000 0.03057 -0.05131 -0.05902 2 2S -0.00786 0.00000 -0.00619 0.05563 -0.00376 3 2PX 0.00892 0.00000 0.04443 -0.01488 -0.03227 4 2PY 0.11192 0.00000 0.10508 -0.15164 -0.02201 5 2PZ 0.00000 0.13509 0.00000 0.00000 0.00000 6 3S -0.69491 0.00000 -1.03341 0.62310 1.94847 7 3PX 0.15453 0.00000 0.56443 0.17121 -0.99968 8 3PY 1.06956 0.00000 0.50504 -0.97974 0.59154 9 3PZ 0.00000 0.47159 0.00000 0.00000 0.00000 10 2 C 1S 0.04052 0.00000 -0.00042 0.04420 0.05466 11 2S -0.05069 0.00000 0.01116 -0.05613 -0.03938 12 2PX -0.00245 0.00000 0.01287 0.07133 -0.18205 13 2PY 0.04957 0.00000 -0.13850 -0.04734 0.00927 14 2PZ 0.00000 -0.21487 0.00000 0.00000 0.00000 15 3S -0.65203 0.00000 -0.05001 -0.24706 -1.49670 16 3PX 0.16959 0.00000 0.47901 0.44709 -1.32717 17 3PY -0.16111 0.00000 -1.02530 -0.49917 0.53186 18 3PZ 0.00000 -0.67208 0.00000 0.00000 0.00000 19 3 C 1S -0.06804 0.00000 0.02469 0.00254 -0.01362 20 2S 0.10058 0.00000 -0.00550 -0.00298 0.00449 21 2PX -0.00106 0.00000 0.00790 0.00249 -0.02649 22 2PY -0.02850 0.00000 0.02297 0.00027 -0.03042 23 2PZ 0.00000 0.33939 0.00000 0.00000 0.00000 24 3S 0.40916 0.00000 -0.71200 -0.04743 0.32268 25 3PX -0.02369 0.00000 0.02317 -0.40110 0.00073 26 3PY 0.37238 0.00000 0.73960 0.02444 -0.25995 27 3PZ 0.00000 0.93835 0.00000 0.00000 0.00000 28 4 C 1S 0.09072 0.00000 0.07919 0.00144 -0.00268 29 2S -0.08543 0.00000 -0.08807 -0.00156 0.00595 30 2PX 0.00047 0.00000 -0.00666 0.21877 -0.03271 31 2PY 0.06701 0.00000 0.08150 0.00118 -0.03153 32 2PZ 0.00000 -0.30972 0.00000 0.00000 0.00000 33 3S -1.59073 0.00000 -0.91238 -0.00374 -0.12652 34 3PX 0.03245 0.00000 0.02092 1.90756 0.13782 35 3PY 1.03553 0.00000 0.93411 0.01162 -0.24051 36 3PZ 0.00000 -0.83380 0.00000 0.00000 0.00000 37 5 C 1S -0.00758 0.00000 -0.07379 0.02550 0.05945 38 2S -0.00653 0.00000 0.06376 0.01902 -0.01716 39 2PX -0.04284 0.00000 -0.05526 0.06776 -0.18405 40 2PY -0.01430 0.00000 0.11283 -0.05361 -0.10518 41 2PZ 0.00000 0.13885 0.00000 0.00000 0.00000 42 3S 0.17807 0.00000 1.34239 -1.16969 -1.63068 43 3PX -1.31453 0.00000 -0.27980 0.78542 -1.01802 44 3PY -0.64834 0.00000 0.47423 -0.66324 -0.79351 45 3PZ 0.00000 0.52598 0.00000 0.00000 0.00000 46 6 C 1S -0.06016 0.00000 0.01022 0.05789 -0.05321 47 2S -0.00145 0.00000 -0.05265 -0.06150 0.01137 48 2PX -0.09486 0.00000 0.11559 0.09284 -0.09534 49 2PY 0.07387 0.00000 0.01711 -0.11348 -0.02912 50 2PZ 0.00000 -0.13222 0.00000 0.00000 0.00000 51 3S 1.90959 0.00000 0.26483 -0.94965 1.49278 52 3PX -0.84226 0.00000 0.55570 0.03574 -1.09637 53 3PY 0.52320 0.00000 0.63000 -0.88160 -0.82863 54 3PZ 0.00000 -0.40513 0.00000 0.00000 0.00000 55 7 H 1S 0.00143 0.00000 0.00544 0.00022 0.10321 56 2S -0.41206 0.00000 -0.44976 0.15430 -0.02346 57 8 C 1S 0.05035 0.00000 -0.02098 -0.04863 -0.05335 58 2S -0.05569 0.00000 0.02063 0.05791 0.02362 59 2PX 0.03408 0.00000 -0.09486 0.06898 -0.17785 60 2PY 0.04872 0.00000 -0.13957 0.03601 0.03608 61 2PZ 0.00000 -0.20197 0.00000 0.00000 0.00000 62 3S -0.86687 0.00000 0.40345 0.36685 1.42473 63 3PX -0.03008 0.00000 -0.95819 0.39329 -1.14754 64 3PY -0.08819 0.00000 -1.10951 0.41886 -0.15123 65 3PZ 0.00000 -0.63086 0.00000 0.00000 0.00000 66 9 C 1S -0.00209 0.00000 -0.09251 -0.03105 -0.01959 67 2S -0.01148 0.00000 0.06560 -0.01397 -0.01725 68 2PX 0.07186 0.00000 -0.03721 0.06865 -0.19423 69 2PY -0.03008 0.00000 0.15474 0.06138 0.05487 70 2PZ 0.00000 0.13106 0.00000 0.00000 0.00000 71 3S 0.16020 0.00000 1.73311 1.24556 0.67685 72 3PX 1.39968 0.00000 -0.06879 0.77197 -0.66965 73 3PY -0.68510 0.00000 0.74554 0.71401 0.40730 74 3PZ 0.00000 0.49741 0.00000 0.00000 0.00000 75 10 H 1S 0.00774 0.00000 0.06261 -0.03951 -0.01572 76 2S -0.50559 0.00000 0.14174 -0.39493 -0.23519 77 11 H 1S 0.05257 0.00000 0.06180 -0.01871 0.07606 78 2S 0.47972 0.00000 -0.30783 -0.27545 0.20442 79 12 C 1S -0.06782 0.00000 0.03511 -0.05547 0.03320 80 2S -0.00073 0.00000 -0.06082 0.05735 0.00665 81 2PX 0.11084 0.00000 -0.16169 0.08828 -0.01399 82 2PY 0.06278 0.00000 0.02520 0.10972 0.01438 83 2PZ 0.00000 -0.12326 0.00000 0.00000 0.00000 84 3S 1.97391 0.00000 -0.29906 0.92692 -1.00360 85 3PX 0.93883 0.00000 -0.88387 0.02365 -0.45210 86 3PY 0.46076 0.00000 0.78547 0.94512 0.40753 87 3PZ 0.00000 -0.36077 0.00000 0.00000 0.00000 88 13 C 1S 0.01758 0.00000 0.04870 0.05465 0.05140 89 2S -0.00512 0.00000 -0.00519 -0.05827 -0.00702 90 2PX 0.00208 0.00000 -0.05846 -0.02255 -0.05812 91 2PY 0.11778 0.00000 0.08904 0.15443 -0.02818 92 2PZ 0.00000 0.12656 0.00000 0.00000 0.00000 93 3S -0.48784 0.00000 -1.50746 -0.76137 -1.40819 94 3PX -0.02723 0.00000 -0.84386 0.09901 -0.93829 95 3PY 1.15800 0.00000 0.17413 0.99043 -0.63002 96 3PZ 0.00000 0.41687 0.00000 0.00000 0.00000 97 14 H 1S 0.01178 0.00000 0.05289 0.04538 -0.03862 98 2S -0.51643 0.00000 0.24109 0.42408 0.11377 99 15 H 1S 0.06229 0.00000 0.03476 0.02050 -0.09481 100 2S 0.50694 0.00000 -0.39952 0.27205 0.03546 101 16 H 1S 0.01239 0.00000 -0.02713 0.00005 -0.08322 102 2S -0.44368 0.00000 -0.36594 -0.20713 0.01626 103 17 C 1S -0.00469 0.00000 -0.02142 0.03088 0.03389 104 2S -0.01324 0.00000 -0.01291 -0.03477 -0.05666 105 2PX 0.06338 0.00000 0.01848 0.05882 -0.03938 106 2PY 0.00015 0.00000 -0.03951 0.16899 0.08021 107 2PZ 0.00000 0.04332 0.00000 0.00000 0.00000 108 3S 0.20017 0.00000 0.65103 -0.45204 -0.08570 109 3PX -0.11198 0.00000 -0.03196 -0.14424 0.13566 110 3PY -0.15939 0.00000 -0.60690 0.84668 0.18730 111 3PZ 0.00000 0.13407 0.00000 0.00000 0.00000 112 18 C 1S -0.00094 0.00000 -0.02675 -0.03161 -0.02678 113 2S -0.02157 0.00000 0.00318 0.03247 0.05625 114 2PX -0.05933 0.00000 -0.03026 0.05312 -0.04833 115 2PY 0.01590 0.00000 -0.05709 -0.17207 -0.07724 116 2PZ 0.00000 0.04459 0.00000 0.00000 0.00000 117 3S 0.22776 0.00000 0.54641 0.47433 -0.12691 118 3PX 0.07727 0.00000 0.14633 -0.17246 0.07887 119 3PY -0.13848 0.00000 -0.60922 -0.86825 -0.04021 120 3PZ 0.00000 0.15272 0.00000 0.00000 0.00000 121 19 H 1S -0.03110 0.00000 0.00626 -0.04542 -0.03629 122 2S 0.02700 0.00000 0.23420 0.54814 0.06903 123 20 H 1S -0.03524 0.00000 0.01284 0.04501 0.01489 124 2S 0.04199 0.00000 0.25669 -0.53188 -0.07016 61 62 63 64 65 V V V V V Eigenvalues -- 0.53437 0.59057 0.62249 0.63623 0.73601 1 1 C 1S -0.03106 0.04636 -0.00086 0.02878 0.04066 2 2S 0.02945 -0.00114 -0.07570 0.03584 0.00159 3 2PX -0.10124 0.09444 0.06267 -0.05605 0.06685 4 2PY 0.02162 -0.04404 -0.09152 0.19635 -0.00628 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.38218 -2.04938 0.84836 -1.23950 -1.38364 7 3PX -1.16180 1.12013 -0.94323 -0.02660 1.71131 8 3PY 0.96309 -0.16746 -0.00645 0.71939 -1.45182 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.08507 0.01485 -0.03266 0.06710 -0.00652 11 2S -0.00448 -0.00329 -0.00043 -0.03897 -0.03405 12 2PX -0.07158 0.12454 -0.01635 0.10609 0.26116 13 2PY 0.00008 -0.06731 0.23504 0.05649 0.10304 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -2.60698 -0.50419 0.14983 -1.56321 1.10817 16 3PX -0.16892 2.34787 -0.70313 0.89648 2.29693 17 3PY 0.09919 -0.55304 1.95808 -0.05033 -0.17814 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.01365 -0.11768 -0.00656 0.00585 -0.04481 20 2S 0.02112 0.00027 -0.00537 0.00125 0.03463 21 2PX -0.00386 0.00456 0.08420 0.11228 0.04529 22 2PY 0.25629 -0.01148 -0.00076 0.00659 -0.01025 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.23954 4.08550 0.26837 -0.21592 1.40430 25 3PX -0.01836 0.04355 0.39908 1.32779 0.55283 26 3PY 1.77520 0.98676 0.01573 0.06985 -0.07606 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.08790 -0.02007 -0.00183 -0.00086 0.03688 29 2S 0.00604 -0.05237 -0.00641 0.00107 -0.02468 30 2PX -0.00509 -0.01323 0.25225 0.02491 0.01163 31 2PY 0.02354 -0.27513 -0.02311 0.01828 0.02067 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 2.97769 1.50021 0.11622 0.06094 -1.05762 34 3PX 0.03297 -0.13037 2.36128 0.53758 0.28887 35 3PY 0.35823 -1.75411 -0.15503 0.15912 -0.25906 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00296 0.02651 0.04834 0.01317 0.04563 38 2S 0.01037 0.00006 0.01361 -0.05666 -0.00950 39 2PX -0.05427 0.10686 0.02308 0.15166 -0.11991 40 2PY -0.02469 -0.00322 -0.06801 -0.09479 -0.09304 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.03828 -0.72408 -1.65989 0.14564 -1.70937 43 3PX 1.06803 1.15635 1.08275 0.50615 -1.40415 44 3PY -0.06374 0.09022 -1.22463 -0.43841 -0.71067 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00563 -0.01166 -0.01074 -0.02151 -0.04317 47 2S 0.00150 0.03835 0.01678 -0.02175 0.01933 48 2PX 0.08189 -0.06404 0.02519 0.05901 -0.12042 49 2PY 0.15079 0.03909 0.15554 0.06834 -0.13485 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.03462 -0.33903 0.03270 0.64055 0.88666 52 3PX 0.49171 -0.07603 -0.30580 0.06926 -1.49725 53 3PY 0.77569 0.68194 0.02208 1.10957 -1.25869 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.05236 -0.10515 -0.06759 0.05120 0.06017 56 2S 0.24198 -0.28225 0.46736 -0.07879 -0.17537 57 8 C 1S 0.08275 0.00792 0.03359 -0.06569 0.05517 58 2S -0.00052 0.00126 -0.00504 0.04566 -0.02072 59 2PX 0.06530 -0.11596 -0.03026 0.11178 0.23431 60 2PY 0.00313 -0.05477 -0.23327 -0.05995 -0.05729 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -2.40032 -0.57086 -0.31478 1.48424 -1.78091 63 3PX -0.01698 -2.06552 -0.94287 0.99612 1.84847 64 3PY 0.11285 -0.23797 -1.87903 -0.01926 1.00670 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00689 0.03761 -0.04331 -0.01640 -0.09102 67 2S 0.01687 0.00572 -0.01900 0.05905 0.04895 68 2PX 0.00077 -0.05992 0.02193 0.17598 -0.17554 69 2PY -0.00286 -0.01228 0.05909 0.09628 0.18802 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.26701 -1.15071 1.49184 -0.01758 2.15425 72 3PX -1.23485 -1.04885 0.90952 0.58079 -0.96661 73 3PY 0.09590 -0.09571 1.20051 0.38456 1.25717 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.07517 -0.08375 -0.00577 0.13808 0.01310 76 2S 0.00703 0.24865 -0.64678 -0.46717 -0.17778 77 11 H 1S 0.02178 -0.14201 -0.07550 0.05505 -0.05335 78 2S -0.06460 0.32700 0.21677 0.10113 0.26416 79 12 C 1S 0.00502 -0.01805 0.00882 0.02215 0.09207 80 2S 0.00375 0.04294 -0.01634 0.01771 -0.04655 81 2PX -0.09836 0.08190 0.02436 0.04846 -0.14990 82 2PY 0.16137 0.04779 -0.14829 -0.06288 0.09041 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.15061 -0.16006 -0.08318 -0.60640 -1.78885 85 3PX -0.69905 0.28495 -0.26493 0.03811 -1.90646 86 3PY 0.93565 0.43970 0.04295 -1.10860 0.42377 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.02493 0.04287 0.00553 -0.03213 -0.09229 89 2S 0.03747 -0.01269 0.06458 -0.02932 0.05231 90 2PX 0.11823 -0.11325 0.04586 -0.05123 0.13638 91 2PY 0.02868 -0.07395 0.08425 -0.19012 -0.06224 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.04059 -1.57459 -0.89842 1.30519 2.22960 94 3PX 1.08406 -0.96555 -0.95649 0.04281 2.11414 95 3PY 0.85609 -0.14772 -0.01623 -0.66192 0.41789 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.07412 -0.09605 -0.00120 -0.12047 -0.16125 98 2S 0.05604 0.19781 0.66540 0.42271 0.43756 99 15 H 1S 0.01246 -0.14966 0.05913 -0.04083 0.07604 100 2S -0.11689 0.36870 -0.17417 -0.12167 -0.56573 101 16 H 1S -0.07994 -0.09646 0.05670 -0.03893 -0.18141 102 2S 0.29122 -0.24665 -0.45501 0.09568 0.61802 103 17 C 1S -0.00975 -0.01206 -0.06565 0.10354 -0.00794 104 2S -0.01604 -0.03306 0.01242 -0.03651 0.07173 105 2PX 0.07842 0.14451 -0.09216 -0.15715 0.05488 106 2PY 0.06992 0.03152 -0.19384 0.08221 -0.05046 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.53292 0.27584 1.54595 -2.45605 -1.01135 109 3PX -0.32139 0.01670 0.05509 -2.02754 -0.70152 110 3PY -0.17552 -0.57797 -1.73787 0.78598 0.41761 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.01142 -0.02197 0.06504 -0.10302 0.00388 113 2S -0.01500 -0.03324 -0.01657 0.03897 -0.05899 114 2PX -0.07553 -0.13571 -0.10282 -0.15593 0.11466 115 2PY 0.06394 0.01303 0.19941 -0.07282 -0.00326 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.51816 0.58125 -1.53910 2.48295 0.69228 118 3PX 0.36896 -0.16794 0.09120 -2.02275 -0.90042 119 3PY -0.22626 -0.79882 1.69853 -0.71988 -0.23676 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.01959 -0.13114 0.05765 -0.07776 -0.01865 122 2S -0.21951 0.50419 -0.63183 0.73597 0.33536 123 20 H 1S 0.02222 -0.12337 -0.07915 0.09519 -0.05256 124 2S -0.22930 0.39423 0.67224 -0.77067 -0.27283 66 67 68 69 70 V V V V V Eigenvalues -- 0.76011 0.77809 0.81683 0.82417 0.86300 1 1 C 1S -0.10143 -0.01807 0.01012 0.00000 -0.07464 2 2S 0.03737 0.19509 -0.11316 0.00000 -0.14884 3 2PX -0.03144 -0.27776 0.22264 0.00000 0.17487 4 2PY -0.17846 0.10458 -0.27656 0.00000 -0.15174 5 2PZ 0.00000 0.00000 0.00000 0.33938 0.00000 6 3S 2.41676 -0.58880 -0.92873 0.00000 2.47719 7 3PX -1.49825 0.65062 1.23631 0.00000 -1.30854 8 3PY -1.01571 -0.67005 -0.80807 0.00000 -1.65078 9 3PZ 0.00000 0.00000 0.00000 -0.25143 0.00000 10 2 C 1S 0.07518 0.02819 -0.06049 0.00000 0.03630 11 2S -0.09064 0.18318 0.03442 0.00000 -0.12926 12 2PX -0.06398 0.11807 -0.08946 0.00000 0.00618 13 2PY 0.04772 0.01365 0.09813 0.00000 0.23819 14 2PZ 0.00000 0.00000 0.00000 0.30344 0.00000 15 3S -2.12943 -1.01046 0.17525 0.00000 -2.91182 16 3PX -0.02092 1.23194 2.16653 0.00000 0.90676 17 3PY 1.41959 -0.30945 -1.16775 0.00000 2.75118 18 3PZ 0.00000 0.00000 0.00000 -0.16460 0.00000 19 3 C 1S -0.11139 0.00067 0.07414 0.00000 0.00080 20 2S 0.06029 0.20227 -0.14908 0.00000 0.01080 21 2PX -0.02896 0.00005 -0.00053 0.00000 0.06037 22 2PY 0.04986 0.05592 0.07483 0.00000 -0.00274 23 2PZ 0.00000 0.00000 0.00000 0.41951 0.00000 24 3S 3.59400 -0.30181 -1.69114 0.00000 0.11480 25 3PX -0.31676 -0.04906 0.00977 0.00000 4.60729 26 3PY 0.51950 3.35119 3.73495 0.00000 -0.00254 27 3PZ 0.00000 0.00000 0.00000 -0.28533 0.00000 28 4 C 1S 0.11074 -0.05634 -0.03175 0.00000 0.00220 29 2S -0.08425 0.12097 -0.08440 0.00000 0.01491 30 2PX 0.01113 0.01908 -0.00163 0.00000 -0.32218 31 2PY 0.09293 0.31907 0.19880 0.00000 0.02417 32 2PZ 0.00000 0.00000 0.00000 0.38657 0.00000 33 3S -2.71793 1.50983 2.00743 0.00000 -0.14013 34 3PX 0.03201 0.16163 0.07337 0.00000 -4.14016 35 3PY 0.09424 2.21607 3.46704 0.00000 0.06907 36 3PZ 0.00000 0.00000 0.00000 -0.22782 0.00000 37 5 C 1S -0.09613 0.00769 0.01083 0.00000 -0.05727 38 2S 0.08946 0.01397 -0.05929 0.00000 -0.10829 39 2PX -0.04017 0.30743 -0.08509 0.00000 0.12460 40 2PY 0.16422 0.09861 0.01755 0.00000 -0.07023 41 2PZ 0.00000 0.00000 0.00000 0.36656 0.00000 42 3S 1.76408 0.10865 -0.52624 0.00000 2.88333 43 3PX -0.14852 -1.12159 -1.70678 0.00000 -1.60777 44 3PY 1.17903 -0.57150 -0.90284 0.00000 2.01025 45 3PZ 0.00000 0.00000 0.00000 -0.25742 0.00000 46 6 C 1S 0.09778 0.00452 0.00195 0.00000 0.07854 47 2S -0.07056 0.08375 -0.08817 0.00000 -0.08135 48 2PX 0.12075 -0.18137 0.04383 0.00000 -0.00630 49 2PY -0.01914 -0.14989 -0.04149 0.00000 -0.22095 50 2PZ 0.00000 0.00000 0.00000 0.28877 0.00000 51 3S -2.12371 0.29038 0.98122 0.00000 -2.03133 52 3PX 1.29251 -0.14224 -1.22672 0.00000 0.96917 53 3PY -1.07654 -0.28534 -1.29918 0.00000 -1.46830 54 3PZ 0.00000 0.00000 0.00000 -0.16750 0.00000 55 7 H 1S -0.19870 -0.15481 -0.01762 0.00000 -0.15887 56 2S 0.75796 0.13252 -0.21821 0.00000 0.74239 57 8 C 1S 0.05942 0.02294 -0.05083 0.00000 -0.03294 58 2S -0.08808 0.15744 0.05963 0.00000 0.12266 59 2PX -0.09275 -0.14575 0.11814 0.00000 0.01808 60 2PY 0.12424 0.03253 0.04967 0.00000 -0.25894 61 2PZ 0.00000 0.00000 0.00000 0.28322 0.00000 62 3S -1.25955 -0.88824 -0.46608 0.00000 2.67525 63 3PX -1.39187 -1.66391 -1.72581 0.00000 0.76677 64 3PY 1.16378 -0.40087 -0.86722 0.00000 -2.62342 65 3PZ 0.00000 0.00000 0.00000 -0.14780 0.00000 66 9 C 1S -0.05410 0.00773 0.00011 0.00000 0.05197 67 2S 0.06750 -0.02747 -0.04189 0.00000 0.12369 68 2PX 0.13573 -0.28175 0.05982 0.00000 0.12160 69 2PY 0.07665 0.07906 0.04812 0.00000 0.08219 70 2PZ 0.00000 0.00000 0.00000 0.34115 0.00000 71 3S 0.55086 0.22534 -0.05245 0.00000 -2.67724 72 3PX 1.09050 1.28145 1.44422 0.00000 -1.53395 73 3PY 0.56127 -0.50722 -0.75518 0.00000 -1.88217 74 3PZ 0.00000 0.00000 0.00000 -0.23531 0.00000 75 10 H 1S -0.16757 -0.07512 0.02988 0.00000 -0.00215 76 2S 0.42541 -0.22419 -0.41482 0.00000 0.74009 77 11 H 1S 0.09343 -0.08425 0.04309 0.00000 0.22836 78 2S -0.63435 0.05129 0.08836 0.00000 -0.59553 79 12 C 1S 0.05503 -0.00263 0.01318 0.00000 -0.07361 80 2S -0.05016 0.05265 -0.06977 0.00000 0.08323 81 2PX -0.04085 0.18815 -0.06804 0.00000 0.01778 82 2PY -0.09579 -0.18023 0.00169 0.00000 0.19743 83 2PZ 0.00000 0.00000 0.00000 0.25150 0.00000 84 3S -1.23214 0.29603 0.63033 0.00000 1.85590 85 3PX -0.14935 0.26870 0.88549 0.00000 0.84114 86 3PY -1.71053 -0.39907 -1.12862 0.00000 1.36163 87 3PZ 0.00000 0.00000 0.00000 -0.14212 0.00000 88 13 C 1S -0.06051 -0.00920 0.00108 0.00000 0.06735 89 2S 0.02886 0.15977 -0.08102 0.00000 0.14154 90 2PX -0.02436 0.26846 -0.22768 0.00000 0.18671 91 2PY -0.16119 0.11272 -0.30362 0.00000 0.14880 92 2PZ 0.00000 0.00000 0.00000 0.29471 0.00000 93 3S 1.24615 -0.80625 -0.40276 0.00000 -2.25215 94 3PX 0.16950 -0.97644 -0.79032 0.00000 -1.14170 95 3PY -1.73117 -0.82794 -0.51658 0.00000 1.55164 96 3PZ 0.00000 0.00000 0.00000 -0.21647 0.00000 97 14 H 1S -0.10910 -0.07230 0.01393 0.00000 -0.00599 98 2S 0.25412 -0.19790 -0.37906 0.00000 -0.70815 99 15 H 1S 0.05742 -0.09688 0.06172 0.00000 -0.23036 100 2S -0.37202 0.06806 0.03564 0.00000 0.54430 101 16 H 1S -0.12028 -0.14667 -0.02413 0.00000 0.12673 102 2S 0.51889 0.06509 -0.15070 0.00000 -0.67396 103 17 C 1S 0.00069 0.00252 0.01418 0.00000 -0.02119 104 2S -0.03186 0.09678 -0.01007 0.00000 0.01340 105 2PX -0.05114 0.02106 0.38085 0.00000 -0.02762 106 2PY -0.02683 0.13305 0.30419 0.00000 -0.06980 107 2PZ 0.00000 0.00000 0.00000 0.17337 0.00000 108 3S -0.05036 0.31843 0.60179 0.00000 0.55141 109 3PX 0.43641 0.13613 -0.40453 0.00000 -0.67670 110 3PY 0.09406 -0.57491 -0.67658 0.00000 -0.83701 111 3PZ 0.00000 0.00000 0.00000 -0.09902 0.00000 112 18 C 1S -0.00657 0.00387 0.02376 0.00000 0.01953 113 2S 0.01095 0.11498 -0.02993 0.00000 -0.02284 114 2PX -0.01580 -0.03262 -0.32413 0.00000 -0.01091 115 2PY -0.04524 0.12525 0.31836 0.00000 0.06485 116 2PZ 0.00000 0.00000 0.00000 0.18700 0.00000 117 3S -0.57575 0.06203 0.68242 0.00000 -0.57364 118 3PX 0.14048 0.04722 0.30045 0.00000 -0.67322 119 3PY 0.26018 -0.46192 -0.72689 0.00000 0.87613 120 3PZ 0.00000 0.00000 0.00000 -0.10666 0.00000 121 19 H 1S -0.13891 0.23006 0.07686 0.00000 -0.01261 122 2S -0.03223 0.03531 0.12225 0.00000 -0.07989 123 20 H 1S -0.12192 0.22773 0.05157 0.00000 -0.00355 124 2S 0.15897 0.11544 0.10060 0.00000 0.08311 71 72 73 74 75 V V V V V Eigenvalues -- 0.86589 0.88297 0.88316 0.88422 0.89847 1 1 C 1S 0.00000 -0.02386 0.00000 0.00069 -0.02118 2 2S 0.00000 -0.02823 0.00000 0.06850 -0.31859 3 2PX 0.00000 0.02658 0.00000 -0.03830 0.04280 4 2PY 0.00000 -0.14283 0.00000 -0.01416 0.14543 5 2PZ -0.46908 0.00000 0.12682 0.00000 0.00000 6 3S 0.00000 -0.12098 0.00000 0.81784 0.60068 7 3PX 0.00000 0.34798 0.00000 -0.38631 -0.49203 8 3PY 0.00000 -0.55148 0.00000 -0.31207 0.18023 9 3PZ 0.37022 0.00000 -0.16207 0.00000 0.00000 10 2 C 1S 0.00000 0.03818 0.00000 0.02394 0.00469 11 2S 0.00000 -0.09632 0.00000 0.15120 -0.40073 12 2PX 0.00000 -0.11118 0.00000 0.15769 0.05972 13 2PY 0.00000 -0.29343 0.00000 0.02979 0.27795 14 2PZ -0.26540 0.00000 0.26723 0.00000 0.00000 15 3S 0.00000 -1.08054 0.00000 -1.15025 0.02679 16 3PX 0.00000 1.73755 0.00000 -0.00493 -0.66670 17 3PY 0.00000 0.70609 0.00000 1.08068 -0.12804 18 3PZ 0.18817 0.00000 -0.12419 0.00000 0.00000 19 3 C 1S 0.00000 0.03805 0.00000 -0.05123 -0.03873 20 2S 0.00000 -0.15144 0.00000 0.07294 -0.62831 21 2PX 0.00000 0.34464 0.00000 0.29518 -0.09258 22 2PY 0.00000 0.20316 0.00000 -0.24983 0.04581 23 2PZ 0.02073 0.00000 0.04828 0.00000 0.00000 24 3S 0.00000 -0.50162 0.00000 0.83982 0.94235 25 3PX 0.00000 1.65911 0.00000 1.58865 -0.35468 26 3PY 0.00000 1.09567 0.00000 -1.59455 -0.52833 27 3PZ -0.02135 0.00000 -0.03129 0.00000 0.00000 28 4 C 1S 0.00000 -0.06392 0.00000 0.06987 -0.01814 29 2S 0.00000 -0.09103 0.00000 0.00277 -0.62631 30 2PX 0.00000 0.07407 0.00000 0.04566 -0.04442 31 2PY 0.00000 0.03838 0.00000 -0.08476 -0.17714 32 2PZ 0.02335 0.00000 -0.22827 0.00000 0.00000 33 3S 0.00000 1.00494 0.00000 -1.27318 0.23422 34 3PX 0.00000 -1.58855 0.00000 -1.57342 0.26381 35 3PY 0.00000 1.16119 0.00000 -1.60363 -0.62883 36 3PZ -0.01800 0.00000 0.11228 0.00000 0.00000 37 5 C 1S 0.00000 0.00868 0.00000 -0.03474 -0.00744 38 2S 0.00000 -0.06276 0.00000 0.09492 -0.41229 39 2PX 0.00000 0.11656 0.00000 -0.30836 0.21425 40 2PY 0.00000 0.03488 0.00000 0.06796 -0.15865 41 2PZ -0.28256 0.00000 -0.41202 0.00000 0.00000 42 3S 0.00000 0.70428 0.00000 0.82428 0.53746 43 3PX 0.00000 -1.08491 0.00000 0.21541 0.48684 44 3PY 0.00000 0.02871 0.00000 0.82108 0.27507 45 3PZ 0.22409 0.00000 0.36070 0.00000 0.00000 46 6 C 1S 0.00000 0.00491 0.00000 -0.00530 0.01307 47 2S 0.00000 0.01491 0.00000 0.07772 -0.33963 48 2PX 0.00000 -0.13022 0.00000 -0.05657 0.10478 49 2PY 0.00000 -0.12336 0.00000 0.20117 -0.10147 50 2PZ -0.40828 0.00000 -0.17474 0.00000 0.00000 51 3S 0.00000 0.07130 0.00000 -0.82089 -0.14991 52 3PX 0.00000 -0.08461 0.00000 0.52255 0.48048 53 3PY 0.00000 -0.55400 0.00000 -0.53141 0.44094 54 3PZ 0.28373 0.00000 0.14916 0.00000 0.00000 55 7 H 1S 0.00000 -0.26442 0.00000 -0.09640 -0.09055 56 2S 0.00000 0.06729 0.00000 0.25028 0.09615 57 8 C 1S 0.00000 -0.02744 0.00000 -0.03740 0.02357 58 2S 0.00000 -0.17457 0.00000 0.07279 -0.33200 59 2PX 0.00000 0.14232 0.00000 -0.13057 -0.04381 60 2PY 0.00000 0.08467 0.00000 0.32853 0.26290 61 2PZ 0.29022 0.00000 0.26526 0.00000 0.00000 62 3S 0.00000 1.09938 0.00000 1.04202 -0.32691 63 3PX 0.00000 0.40518 0.00000 1.80433 0.25767 64 3PY 0.00000 -0.99074 0.00000 -0.71547 0.32310 65 3PZ -0.19262 0.00000 -0.13000 0.00000 0.00000 66 9 C 1S 0.00000 0.02800 0.00000 -0.01159 0.00026 67 2S 0.00000 -0.16543 0.00000 0.05293 -0.36693 68 2PX 0.00000 -0.36646 0.00000 0.08664 -0.18055 69 2PY 0.00000 -0.10172 0.00000 -0.03275 -0.14210 70 2PZ 0.32493 0.00000 -0.38241 0.00000 0.00000 71 3S 0.00000 -0.65072 0.00000 -0.71866 0.56333 72 3PX 0.00000 0.00092 0.00000 -1.19698 -0.19801 73 3PY 0.00000 -0.61852 0.00000 0.05608 0.29717 74 3PZ -0.24754 0.00000 0.33780 0.00000 0.00000 75 10 H 1S 0.00000 -0.09605 0.00000 -0.23584 -0.09972 76 2S 0.00000 0.05656 0.00000 0.47586 0.04463 77 11 H 1S 0.00000 -0.11621 0.00000 -0.19283 -0.01870 78 2S 0.00000 0.02084 0.00000 -0.14208 -0.16396 79 12 C 1S 0.00000 0.01252 0.00000 -0.00082 0.00613 80 2S 0.00000 -0.12930 0.00000 -0.00975 -0.28587 81 2PX 0.00000 -0.10505 0.00000 -0.13214 -0.02685 82 2PY 0.00000 -0.18698 0.00000 0.15544 -0.13856 83 2PZ 0.43688 0.00000 -0.13534 0.00000 0.00000 84 3S 0.00000 0.58304 0.00000 -0.10263 -0.17693 85 3PX 0.00000 0.35030 0.00000 -0.19201 -0.43766 86 3PY 0.00000 0.58805 0.00000 0.58816 0.20411 87 3PZ -0.30235 0.00000 0.10276 0.00000 0.00000 88 13 C 1S 0.00000 -0.00463 0.00000 0.02256 -0.02934 89 2S 0.00000 -0.10182 0.00000 0.01397 -0.26329 90 2PX 0.00000 -0.05040 0.00000 0.01218 0.02638 91 2PY 0.00000 0.04414 0.00000 0.11301 0.16727 92 2PZ 0.49131 0.00000 0.11405 0.00000 0.00000 93 3S 0.00000 -0.46562 0.00000 0.15939 0.64321 94 3PX 0.00000 -0.09381 0.00000 0.47953 0.38230 95 3PY 0.00000 0.34343 0.00000 0.62493 -0.14636 96 3PZ -0.38535 0.00000 -0.13099 0.00000 0.00000 97 14 H 1S 0.00000 0.20598 0.00000 0.03350 -0.11625 98 2S 0.00000 -0.41243 0.00000 0.01236 0.08895 99 15 H 1S 0.00000 0.22014 0.00000 0.10062 -0.08790 100 2S 0.00000 0.07497 0.00000 -0.04153 -0.14852 101 16 H 1S 0.00000 0.11321 0.00000 0.24531 -0.17259 102 2S 0.00000 -0.17775 0.00000 -0.04452 0.18056 103 17 C 1S 0.00000 0.03154 0.00000 0.06455 0.01630 104 2S 0.00000 -0.22693 0.00000 0.24421 0.04692 105 2PX 0.00000 -0.27377 0.00000 0.01264 0.05749 106 2PY 0.00000 -0.12061 0.00000 0.04878 0.08907 107 2PZ 0.14265 0.00000 0.55168 0.00000 0.00000 108 3S 0.00000 -0.34310 0.00000 -0.97032 -0.16403 109 3PX 0.00000 -0.71336 0.00000 -0.75306 0.06768 110 3PY 0.00000 0.16343 0.00000 0.01578 0.05812 111 3PZ -0.11950 0.00000 -0.42920 0.00000 0.00000 112 18 C 1S 0.00000 -0.06670 0.00000 -0.01244 0.01862 113 2S 0.00000 -0.19533 0.00000 0.28059 0.02285 114 2PX 0.00000 -0.08293 0.00000 -0.29347 -0.05828 115 2PY 0.00000 0.01378 0.00000 0.15993 0.10177 116 2PZ -0.14347 0.00000 0.57052 0.00000 0.00000 117 3S 0.00000 1.06813 0.00000 0.04224 -0.15523 118 3PX 0.00000 -0.81738 0.00000 -0.53781 0.15724 119 3PY 0.00000 -0.08378 0.00000 -0.06550 -0.05839 120 3PZ 0.12050 0.00000 -0.45081 0.00000 0.00000 121 19 H 1S 0.00000 -0.47517 0.00000 0.18004 0.19801 122 2S 0.00000 0.39278 0.00000 0.14069 -0.13349 123 20 H 1S 0.00000 -0.05374 0.00000 0.52043 0.17918 124 2S 0.00000 -0.25543 0.00000 -0.36544 -0.09452 76 77 78 79 80 V V V V V Eigenvalues -- 0.91493 0.92412 0.93309 0.93570 0.94660 1 1 C 1S 0.04092 -0.02920 0.00000 0.00000 0.00472 2 2S -0.06439 0.22912 0.00000 0.00000 -0.17228 3 2PX 0.05460 -0.25238 0.00000 0.00000 -0.15142 4 2PY 0.12351 0.26663 0.00000 0.00000 0.37687 5 2PZ 0.00000 0.00000 0.41889 0.34357 0.00000 6 3S -1.41223 0.03734 0.00000 0.00000 0.24220 7 3PX 1.50602 0.27456 0.00000 0.00000 0.19448 8 3PY -1.32190 -1.42191 0.00000 0.00000 -0.50534 9 3PZ 0.00000 0.00000 -0.53529 -0.24581 0.00000 10 2 C 1S 0.00813 0.07076 0.00000 0.00000 0.02675 11 2S -0.10534 0.16069 0.00000 0.00000 0.03121 12 2PX 0.25161 0.13593 0.00000 0.00000 -0.05157 13 2PY 0.02411 0.21388 0.00000 0.00000 -0.03108 14 2PZ 0.00000 0.00000 0.14006 -0.03500 0.00000 15 3S -0.04823 -1.39028 0.00000 0.00000 -0.35168 16 3PX 2.65343 1.42110 0.00000 0.00000 0.42443 17 3PY -0.74073 1.00063 0.00000 0.00000 0.32844 18 3PZ 0.00000 0.00000 0.02494 -0.01289 0.00000 19 3 C 1S -0.04248 -0.03879 0.00000 0.00000 0.02473 20 2S -0.03000 -0.12776 0.00000 0.00000 0.02329 21 2PX -0.09447 0.36865 0.00000 0.00000 0.05436 22 2PY 0.23470 0.18554 0.00000 0.00000 0.16360 23 2PZ 0.00000 0.00000 0.01308 0.03611 0.00000 24 3S 0.58520 0.56640 0.00000 0.00000 -0.35110 25 3PX 0.05732 1.26550 0.00000 0.00000 0.38243 26 3PY 3.54083 2.13398 0.00000 0.00000 1.08207 27 3PZ 0.00000 0.00000 -0.00344 -0.01100 0.00000 28 4 C 1S -0.00528 -0.01118 0.00000 0.00000 -0.01770 29 2S -0.00965 -0.11973 0.00000 0.00000 -0.28921 30 2PX -0.22447 0.28605 0.00000 0.00000 -0.19036 31 2PY -0.08292 -0.09874 0.00000 0.00000 0.31316 32 2PZ 0.00000 0.00000 -0.01348 -0.12218 0.00000 33 3S 1.83228 1.19834 0.00000 0.00000 0.96582 34 3PX -0.09623 -0.88978 0.00000 0.00000 -0.36283 35 3PY 2.72803 1.70097 0.00000 0.00000 0.78072 36 3PZ 0.00000 0.00000 -0.02867 -0.08599 0.00000 37 5 C 1S 0.00530 0.04577 0.00000 0.00000 -0.04496 38 2S -0.09450 0.12428 0.00000 0.00000 -0.57735 39 2PX -0.47248 -0.05610 0.00000 0.00000 -0.18545 40 2PY -0.02983 -0.02701 0.00000 0.00000 -0.10042 41 2PZ 0.00000 0.00000 -0.40182 -0.36919 0.00000 42 3S -0.54647 -0.11534 0.00000 0.00000 0.89574 43 3PX -1.02973 -1.03641 0.00000 0.00000 -0.22522 44 3PY -0.56932 -0.17135 0.00000 0.00000 -0.03001 45 3PZ 0.00000 0.00000 0.35691 0.50766 0.00000 46 6 C 1S -0.04504 -0.01949 0.00000 0.00000 -0.04291 47 2S -0.15496 0.15617 0.00000 0.00000 -0.46932 48 2PX 0.10316 -0.20914 0.00000 0.00000 0.20265 49 2PY 0.09954 -0.22667 0.00000 0.00000 0.24243 50 2PZ 0.00000 0.00000 -0.32616 0.43825 0.00000 51 3S 0.72453 -0.22103 0.00000 0.00000 0.43821 52 3PX -1.28263 -0.35280 0.00000 0.00000 -0.15418 53 3PY -1.19577 -0.74997 0.00000 0.00000 -0.49418 54 3PZ 0.00000 0.00000 0.38377 -0.51133 0.00000 55 7 H 1S 0.12328 -0.07418 0.00000 0.00000 -0.08289 56 2S -0.19277 0.37405 0.00000 0.00000 0.05654 57 8 C 1S 0.04454 -0.02374 0.00000 0.00000 -0.01676 58 2S 0.00650 -0.31298 0.00000 0.00000 0.15465 59 2PX -0.08412 -0.18641 0.00000 0.00000 -0.14690 60 2PY 0.17307 -0.02221 0.00000 0.00000 -0.20721 61 2PZ 0.00000 0.00000 -0.15473 0.01540 0.00000 62 3S -0.65421 0.59228 0.00000 0.00000 0.12023 63 3PX -1.98812 -1.23016 0.00000 0.00000 -0.75486 64 3PY -0.08094 -1.30048 0.00000 0.00000 -0.57998 65 3PZ 0.00000 0.00000 -0.02460 0.01448 0.00000 66 9 C 1S 0.05750 -0.00699 0.00000 0.00000 -0.00538 67 2S 0.10983 -0.20456 0.00000 0.00000 -0.03172 68 2PX 0.29384 0.28066 0.00000 0.00000 -0.19300 69 2PY -0.04387 -0.04453 0.00000 0.00000 0.10518 70 2PZ 0.00000 0.00000 0.24530 -0.52167 0.00000 71 3S -0.62472 -0.48553 0.00000 0.00000 -0.49253 72 3PX 0.81938 0.15202 0.00000 0.00000 0.47922 73 3PY -0.66598 -0.57586 0.00000 0.00000 -0.68359 74 3PZ 0.00000 0.00000 -0.14827 0.63369 0.00000 75 10 H 1S 0.09193 0.28112 0.00000 0.00000 -0.42265 76 2S -0.25406 -0.15278 0.00000 0.00000 -0.03852 77 11 H 1S -0.11240 -0.01295 0.00000 0.00000 -0.41228 78 2S 0.15538 0.02416 0.00000 0.00000 0.01076 79 12 C 1S -0.04375 -0.02298 0.00000 0.00000 0.00308 80 2S 0.00888 -0.25155 0.00000 0.00000 0.17424 81 2PX 0.18431 -0.21740 0.00000 0.00000 -0.12540 82 2PY -0.31612 0.15269 0.00000 0.00000 0.25224 83 2PZ 0.00000 0.00000 0.45798 0.28978 0.00000 84 3S 0.31093 0.75599 0.00000 0.00000 0.51191 85 3PX 0.74720 0.83798 0.00000 0.00000 0.73193 86 3PY -0.57681 -0.38204 0.00000 0.00000 -0.26494 87 3PZ 0.00000 0.00000 -0.52732 -0.34014 0.00000 88 13 C 1S -0.01560 0.04342 0.00000 0.00000 0.04604 89 2S 0.03920 -0.22523 0.00000 0.00000 0.25166 90 2PX 0.21554 -0.19442 0.00000 0.00000 -0.05202 91 2PY 0.28723 -0.01504 0.00000 0.00000 -0.19506 92 2PZ 0.00000 0.00000 -0.24584 0.49102 0.00000 93 3S -0.69235 -1.02207 0.00000 0.00000 -1.07587 94 3PX -1.03229 -0.93516 0.00000 0.00000 -0.65241 95 3PY -1.28922 -0.17048 0.00000 0.00000 0.14682 96 3PZ 0.00000 0.00000 0.38174 -0.44410 0.00000 97 14 H 1S 0.37571 -0.01592 0.00000 0.00000 -0.07899 98 2S -0.39820 -0.26637 0.00000 0.00000 -0.29105 99 15 H 1S -0.10610 -0.05849 0.00000 0.00000 0.08897 100 2S 0.15701 0.13099 0.00000 0.00000 0.22007 101 16 H 1S -0.09359 0.13655 0.00000 0.00000 0.22077 102 2S 0.07159 -0.34338 0.00000 0.00000 -0.25541 103 17 C 1S 0.00665 -0.04222 0.00000 0.00000 -0.03031 104 2S 0.04652 -0.10180 0.00000 0.00000 -0.10214 105 2PX -0.17802 0.14826 0.00000 0.00000 -0.01058 106 2PY -0.09160 0.13607 0.00000 0.00000 0.04985 107 2PZ 0.00000 0.00000 -0.56444 -0.22223 0.00000 108 3S -0.20471 0.88229 0.00000 0.00000 0.64304 109 3PX 0.11720 0.02380 0.00000 0.00000 0.19907 110 3PY -0.11908 -0.81820 0.00000 0.00000 -0.46544 111 3PZ 0.00000 0.00000 0.67656 0.15344 0.00000 112 18 C 1S -0.03146 0.02928 0.00000 0.00000 0.00590 113 2S -0.02986 0.11352 0.00000 0.00000 0.00394 114 2PX 0.02776 0.28749 0.00000 0.00000 0.16896 115 2PY 0.03090 -0.19184 0.00000 0.00000 -0.14294 116 2PZ 0.00000 0.00000 0.38265 -0.40898 0.00000 117 3S 0.68829 -0.66009 0.00000 0.00000 -0.34666 118 3PX -0.46867 -0.31823 0.00000 0.00000 -0.01208 119 3PY -0.65141 0.41850 0.00000 0.00000 0.28080 120 3PZ 0.00000 0.00000 -0.51709 0.39680 0.00000 121 19 H 1S -0.15149 0.14173 0.00000 0.00000 0.01079 122 2S 0.45759 -0.03064 0.00000 0.00000 -0.06922 123 20 H 1S 0.01754 -0.18834 0.00000 0.00000 -0.15967 124 2S 0.13618 0.34388 0.00000 0.00000 0.25418 81 82 83 84 85 V V V V V Eigenvalues -- 0.94980 0.95401 0.97329 0.97799 1.00578 1 1 C 1S 0.02938 -0.03044 0.00000 0.05210 0.00000 2 2S 0.35840 -0.02150 0.00000 0.44439 0.00000 3 2PX 0.00692 -0.03090 0.00000 0.08538 0.00000 4 2PY -0.06121 0.14566 0.00000 -0.20670 0.00000 5 2PZ 0.00000 0.00000 -0.09364 0.00000 -0.54127 6 3S 0.35771 1.22404 0.00000 -1.18570 0.00000 7 3PX -0.50267 -0.94822 0.00000 0.46239 0.00000 8 3PY -0.36970 -0.37915 0.00000 -0.47383 0.00000 9 3PZ 0.00000 0.00000 0.14334 0.00000 0.82205 10 2 C 1S 0.01591 0.03219 0.00000 0.00532 0.00000 11 2S 0.38854 -0.00470 0.00000 0.15364 0.00000 12 2PX 0.14730 0.02771 0.00000 0.38138 0.00000 13 2PY -0.07495 0.21711 0.00000 0.08740 0.00000 14 2PZ 0.00000 0.00000 0.33898 0.00000 0.10109 15 3S -1.22515 -0.90171 0.00000 -0.32849 0.00000 16 3PX 0.11335 -0.60431 0.00000 1.13722 0.00000 17 3PY 1.18178 1.16058 0.00000 -0.29432 0.00000 18 3PZ 0.00000 0.00000 -0.45408 0.00000 -0.20659 19 3 C 1S 0.03094 -0.03248 0.00000 -0.05042 0.00000 20 2S 0.05562 -0.06045 0.00000 -0.17423 0.00000 21 2PX 0.33205 0.18250 0.00000 -0.02914 0.00000 22 2PY -0.05139 -0.11280 0.00000 0.36268 0.00000 23 2PZ 0.00000 0.00000 0.47112 0.00000 0.40511 24 3S -0.33033 0.54202 0.00000 0.65081 0.00000 25 3PX 1.81840 1.11267 0.00000 0.08079 0.00000 26 3PY -0.64019 -1.10599 0.00000 1.52059 0.00000 27 3PZ 0.00000 0.00000 -0.26720 0.00000 -0.38405 28 4 C 1S 0.00561 0.00591 0.00000 -0.04935 0.00000 29 2S -0.06251 0.22355 0.00000 -0.37008 0.00000 30 2PX -0.15681 -0.27088 0.00000 -0.03692 0.00000 31 2PY 0.19103 -0.32434 0.00000 -0.15594 0.00000 32 2PZ 0.00000 0.00000 0.34900 0.00000 -0.07340 33 3S -0.25643 -0.98329 0.00000 1.09303 0.00000 34 3PX -1.61399 -0.96564 0.00000 -0.01803 0.00000 35 3PY -0.52380 -0.79021 0.00000 1.28685 0.00000 36 3PZ 0.00000 0.00000 -0.46510 0.00000 -0.00142 37 5 C 1S -0.06674 -0.01475 0.00000 -0.01042 0.00000 38 2S -0.06395 0.03492 0.00000 -0.04720 0.00000 39 2PX 0.06246 -0.04323 0.00000 0.38032 0.00000 40 2PY 0.06153 -0.07903 0.00000 0.03768 0.00000 41 2PZ 0.00000 0.00000 -0.20991 0.00000 -0.17913 42 3S 1.29427 0.97525 0.00000 -0.02479 0.00000 43 3PX -0.30054 0.21003 0.00000 -0.65785 0.00000 44 3PY 0.77627 0.97996 0.00000 -0.18440 0.00000 45 3PZ 0.00000 0.00000 0.27576 0.00000 0.37323 46 6 C 1S 0.02586 0.01733 0.00000 0.04094 0.00000 47 2S 0.16494 -0.01693 0.00000 0.31137 0.00000 48 2PX 0.17537 -0.06713 0.00000 0.17050 0.00000 49 2PY 0.47340 -0.04472 0.00000 0.32375 0.00000 50 2PZ 0.00000 0.00000 -0.39019 0.00000 0.45385 51 3S -0.90995 -1.03975 0.00000 -0.33714 0.00000 52 3PX 0.30136 0.83866 0.00000 -0.51125 0.00000 53 3PY -0.69604 -0.09921 0.00000 -0.56295 0.00000 54 3PZ 0.00000 0.00000 0.35116 0.00000 -0.75809 55 7 H 1S 0.24347 -0.05035 0.00000 0.41671 0.00000 56 2S 0.24326 0.40871 0.00000 -0.04677 0.00000 57 8 C 1S -0.03347 -0.03038 0.00000 0.02062 0.00000 58 2S -0.29715 -0.16088 0.00000 0.11805 0.00000 59 2PX 0.34310 0.00250 0.00000 -0.28660 0.00000 60 2PY -0.11262 0.01447 0.00000 0.13009 0.00000 61 2PZ 0.00000 0.00000 0.35367 0.00000 0.09751 62 3S 1.49346 0.79162 0.00000 -0.42413 0.00000 63 3PX 0.85175 0.64486 0.00000 -0.92405 0.00000 64 3PY -1.05878 -0.71690 0.00000 -0.11536 0.00000 65 3PZ 0.00000 0.00000 -0.46070 0.00000 -0.20649 66 9 C 1S 0.02659 0.05789 0.00000 0.00397 0.00000 67 2S -0.17519 0.51253 0.00000 -0.10491 0.00000 68 2PX 0.04833 -0.28922 0.00000 -0.31397 0.00000 69 2PY -0.06023 0.07519 0.00000 -0.00034 0.00000 70 2PZ 0.00000 0.00000 -0.19658 0.00000 -0.17003 71 3S -0.76850 -1.16621 0.00000 -0.04776 0.00000 72 3PX -0.68859 -0.38947 0.00000 0.62256 0.00000 73 3PY -0.62485 -0.14708 0.00000 -0.26945 0.00000 74 3PZ 0.00000 0.00000 0.25036 0.00000 0.36705 75 10 H 1S -0.30184 0.01020 0.00000 0.02870 0.00000 76 2S 0.36914 0.42904 0.00000 -0.11923 0.00000 77 11 H 1S 0.07756 0.05090 0.00000 0.37025 0.00000 78 2S -0.16464 -0.31065 0.00000 0.00724 0.00000 79 12 C 1S -0.03054 0.04100 0.00000 0.01905 0.00000 80 2S -0.34700 0.38548 0.00000 0.19197 0.00000 81 2PX 0.04925 0.22964 0.00000 -0.09357 0.00000 82 2PY -0.30150 -0.38715 0.00000 0.19647 0.00000 83 2PZ 0.00000 0.00000 -0.42441 0.00000 0.48256 84 3S 1.03476 -0.16525 0.00000 -0.13573 0.00000 85 3PX 0.03496 -0.11876 0.00000 0.43933 0.00000 86 3PY 0.89005 0.83040 0.00000 -0.46076 0.00000 87 3PZ 0.00000 0.00000 0.38817 0.00000 -0.79615 88 13 C 1S -0.02586 -0.01502 0.00000 0.03057 0.00000 89 2S -0.44351 0.07942 0.00000 0.32395 0.00000 90 2PX 0.00942 -0.15443 0.00000 0.01683 0.00000 91 2PY 0.06295 -0.38646 0.00000 -0.04255 0.00000 92 2PZ 0.00000 0.00000 -0.10187 0.00000 -0.58537 93 3S 0.02731 -0.31759 0.00000 -0.77139 0.00000 94 3PX -0.19844 0.12459 0.00000 -0.38315 0.00000 95 3PY 0.88474 0.76912 0.00000 -0.49049 0.00000 96 3PZ 0.00000 0.00000 0.14621 0.00000 0.87498 97 14 H 1S -0.03728 0.45801 0.00000 0.02766 0.00000 98 2S -0.28266 -0.06251 0.00000 -0.15203 0.00000 99 15 H 1S -0.26500 0.40200 0.00000 0.21618 0.00000 100 2S 0.16467 0.03758 0.00000 0.03156 0.00000 101 16 H 1S -0.31132 -0.00031 0.00000 0.26944 0.00000 102 2S -0.29497 -0.15043 0.00000 0.00988 0.00000 103 17 C 1S -0.01428 -0.01362 0.00000 -0.00061 0.00000 104 2S -0.11881 -0.03545 0.00000 0.14119 0.00000 105 2PX 0.21405 0.25286 0.00000 -0.05453 0.00000 106 2PY 0.12458 0.17300 0.00000 -0.09882 0.00000 107 2PZ 0.00000 0.00000 -0.32768 0.00000 0.06653 108 3S 0.15284 0.36431 0.00000 -0.11022 0.00000 109 3PX -0.67656 -0.29070 0.00000 0.08722 0.00000 110 3PY -0.21175 -0.36746 0.00000 -0.07784 0.00000 111 3PZ 0.00000 0.00000 0.38181 0.00000 -0.01385 112 18 C 1S 0.01204 0.03516 0.00000 -0.00803 0.00000 113 2S 0.04487 0.14229 0.00000 0.10858 0.00000 114 2PX 0.19646 0.10839 0.00000 0.02259 0.00000 115 2PY -0.11698 -0.13431 0.00000 -0.04107 0.00000 116 2PZ 0.00000 0.00000 -0.36517 0.00000 0.03841 117 3S -0.13821 -0.71803 0.00000 0.13637 0.00000 118 3PX -0.56140 -0.09325 0.00000 -0.19547 0.00000 119 3PY 0.36530 0.62077 0.00000 -0.25883 0.00000 120 3PZ 0.00000 0.00000 0.42942 0.00000 0.02019 121 19 H 1S 0.06329 0.20532 0.00000 -0.02561 0.00000 122 2S 0.03918 -0.22286 0.00000 0.21979 0.00000 123 20 H 1S -0.10981 -0.05717 0.00000 0.01851 0.00000 124 2S -0.13456 0.02459 0.00000 0.11638 0.00000 86 87 88 89 90 V V V V V Eigenvalues -- 1.01833 1.03991 1.04407 1.07770 1.12408 1 1 C 1S 0.00000 0.02761 0.00000 0.00000 0.00000 2 2S 0.00000 0.05298 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.02974 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.15043 0.00000 0.00000 0.00000 5 2PZ -0.40529 0.00000 0.17382 -0.03466 0.35210 6 3S 0.00000 -0.62577 0.00000 0.00000 0.00000 7 3PX 0.00000 0.61371 0.00000 0.00000 0.00000 8 3PY 0.00000 0.30916 0.00000 0.00000 0.00000 9 3PZ 0.43502 0.00000 -0.24442 0.21226 -0.84082 10 2 C 1S 0.00000 -0.01787 0.00000 0.00000 0.00000 11 2S 0.00000 -0.50827 0.00000 0.00000 0.00000 12 2PX 0.00000 0.33253 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.16092 0.00000 0.00000 0.00000 14 2PZ 0.11911 0.00000 0.32369 0.50145 -0.66683 15 3S 0.00000 0.30112 0.00000 0.00000 0.00000 16 3PX 0.00000 0.22040 0.00000 0.00000 0.00000 17 3PY 0.00000 -0.59234 0.00000 0.00000 0.00000 18 3PZ -0.10598 0.00000 -0.49173 -0.83751 1.15611 19 3 C 1S 0.00000 -0.01800 0.00000 0.00000 0.00000 20 2S 0.00000 -0.51959 0.00000 0.00000 0.00000 21 2PX 0.00000 -0.00864 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.41515 0.00000 0.00000 0.00000 23 2PZ 0.02465 0.00000 -0.00759 -0.24612 -0.01739 24 3S 0.00000 -0.01468 0.00000 0.00000 0.00000 25 3PX 0.00000 0.01186 0.00000 0.00000 0.00000 26 3PY 0.00000 1.23613 0.00000 0.00000 0.00000 27 3PZ -0.02416 0.00000 0.01295 0.44559 0.03247 28 4 C 1S 0.00000 0.01549 0.00000 0.00000 0.00000 29 2S 0.00000 0.07413 0.00000 0.00000 0.00000 30 2PX 0.00000 -0.00837 0.00000 0.00000 0.00000 31 2PY 0.00000 0.02020 0.00000 0.00000 0.00000 32 2PZ 0.01665 0.00000 0.00934 -0.74909 0.02184 33 3S 0.00000 0.76132 0.00000 0.00000 0.00000 34 3PX 0.00000 0.01165 0.00000 0.00000 0.00000 35 3PY 0.00000 0.39027 0.00000 0.00000 0.00000 36 3PZ -0.01960 0.00000 -0.00936 1.09806 -0.04335 37 5 C 1S 0.00000 -0.00402 0.00000 0.00000 0.00000 38 2S 0.00000 0.15404 0.00000 0.00000 0.00000 39 2PX 0.00000 -0.04863 0.00000 0.00000 0.00000 40 2PY 0.00000 0.10422 0.00000 0.00000 0.00000 41 2PZ 0.49737 0.00000 0.32725 0.25668 0.29591 42 3S 0.00000 -0.32858 0.00000 0.00000 0.00000 43 3PX 0.00000 -0.07033 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.30418 0.00000 0.00000 0.00000 45 3PZ -0.60813 0.00000 -0.53869 -0.57865 -0.48593 46 6 C 1S 0.00000 -0.00203 0.00000 0.00000 0.00000 47 2S 0.00000 0.13880 0.00000 0.00000 0.00000 48 2PX 0.00000 0.01189 0.00000 0.00000 0.00000 49 2PY 0.00000 0.09218 0.00000 0.00000 0.00000 50 2PZ -0.15819 0.00000 -0.51487 0.01682 -0.17869 51 3S 0.00000 0.31505 0.00000 0.00000 0.00000 52 3PX 0.00000 -0.30342 0.00000 0.00000 0.00000 53 3PY 0.00000 0.01531 0.00000 0.00000 0.00000 54 3PZ 0.21826 0.00000 0.77440 0.06308 0.51046 55 7 H 1S 0.00000 0.09132 0.00000 0.00000 0.00000 56 2S 0.00000 -0.32492 0.00000 0.00000 0.00000 57 8 C 1S 0.00000 -0.01487 0.00000 0.00000 0.00000 58 2S 0.00000 -0.51197 0.00000 0.00000 0.00000 59 2PX 0.00000 -0.32554 0.00000 0.00000 0.00000 60 2PY 0.00000 -0.14987 0.00000 0.00000 0.00000 61 2PZ -0.10058 0.00000 -0.32767 0.51816 0.65636 62 3S 0.00000 0.18885 0.00000 0.00000 0.00000 63 3PX 0.00000 -0.12664 0.00000 0.00000 0.00000 64 3PY 0.00000 -0.47998 0.00000 0.00000 0.00000 65 3PZ 0.08640 0.00000 0.49207 -0.85703 -1.14156 66 9 C 1S 0.00000 -0.00209 0.00000 0.00000 0.00000 67 2S 0.00000 0.15371 0.00000 0.00000 0.00000 68 2PX 0.00000 0.04641 0.00000 0.00000 0.00000 69 2PY 0.00000 0.10039 0.00000 0.00000 0.00000 70 2PZ -0.50808 0.00000 -0.30694 0.23747 -0.30417 71 3S 0.00000 -0.27415 0.00000 0.00000 0.00000 72 3PX 0.00000 0.05032 0.00000 0.00000 0.00000 73 3PY 0.00000 -0.27851 0.00000 0.00000 0.00000 74 3PZ 0.62668 0.00000 0.50365 -0.54587 0.50841 75 10 H 1S 0.00000 -0.04188 0.00000 0.00000 0.00000 76 2S 0.00000 -0.06011 0.00000 0.00000 0.00000 77 11 H 1S 0.00000 -0.00528 0.00000 0.00000 0.00000 78 2S 0.00000 0.12077 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 -0.00334 0.00000 0.00000 0.00000 80 2S 0.00000 0.12780 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00513 0.00000 0.00000 0.00000 82 2PY 0.00000 0.06576 0.00000 0.00000 0.00000 83 2PZ 0.14105 0.00000 0.48073 0.02825 0.17256 84 3S 0.00000 0.27724 0.00000 0.00000 0.00000 85 3PX 0.00000 0.24179 0.00000 0.00000 0.00000 86 3PY 0.00000 0.04544 0.00000 0.00000 0.00000 87 3PZ -0.21370 0.00000 -0.71454 0.03648 -0.50264 88 13 C 1S 0.00000 0.02284 0.00000 0.00000 0.00000 89 2S 0.00000 0.03905 0.00000 0.00000 0.00000 90 2PX 0.00000 0.03126 0.00000 0.00000 0.00000 91 2PY 0.00000 -0.12906 0.00000 0.00000 0.00000 92 2PZ 0.36232 0.00000 -0.15890 -0.03318 -0.33854 93 3S 0.00000 -0.45713 0.00000 0.00000 0.00000 94 3PX 0.00000 -0.48002 0.00000 0.00000 0.00000 95 3PY 0.00000 0.32071 0.00000 0.00000 0.00000 96 3PZ -0.37839 0.00000 0.21519 0.21869 0.81247 97 14 H 1S 0.00000 -0.02843 0.00000 0.00000 0.00000 98 2S 0.00000 -0.05980 0.00000 0.00000 0.00000 99 15 H 1S 0.00000 -0.01403 0.00000 0.00000 0.00000 100 2S 0.00000 0.11318 0.00000 0.00000 0.00000 101 16 H 1S 0.00000 0.07004 0.00000 0.00000 0.00000 102 2S 0.00000 -0.28029 0.00000 0.00000 0.00000 103 17 C 1S 0.00000 -0.01172 0.00000 0.00000 0.00000 104 2S 0.00000 -0.64675 0.00000 0.00000 0.00000 105 2PX 0.00000 -0.15551 0.00000 0.00000 0.00000 106 2PY 0.00000 0.24933 0.00000 0.00000 0.00000 107 2PZ -0.47327 0.00000 0.42355 -0.20127 -0.04615 108 3S 0.00000 0.72118 0.00000 0.00000 0.00000 109 3PX 0.00000 0.06032 0.00000 0.00000 0.00000 110 3PY 0.00000 -0.36955 0.00000 0.00000 0.00000 111 3PZ 0.63900 0.00000 -0.73225 0.35175 0.37361 112 18 C 1S 0.00000 -0.01372 0.00000 0.00000 0.00000 113 2S 0.00000 -0.65980 0.00000 0.00000 0.00000 114 2PX 0.00000 0.14941 0.00000 0.00000 0.00000 115 2PY 0.00000 0.26981 0.00000 0.00000 0.00000 116 2PZ 0.47716 0.00000 -0.42916 -0.19345 0.04829 117 3S 0.00000 0.81058 0.00000 0.00000 0.00000 118 3PX 0.00000 -0.08747 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.44426 0.00000 0.00000 0.00000 120 3PZ -0.63852 0.00000 0.73742 0.33490 -0.37890 121 19 H 1S 0.00000 -0.05703 0.00000 0.00000 0.00000 122 2S 0.00000 0.04975 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 -0.03946 0.00000 0.00000 0.00000 124 2S 0.00000 0.01517 0.00000 0.00000 0.00000 91 92 93 94 95 V V V V V Eigenvalues -- 1.16934 1.17984 1.18362 1.19112 1.19924 1 1 C 1S 0.00161 0.00208 0.01029 0.01203 0.00695 2 2S 0.09134 0.05127 -0.08088 -0.12414 -0.01857 3 2PX 0.07721 -0.36654 -0.34352 -0.65770 -0.04342 4 2PY 0.17452 -0.16490 -0.33538 -0.35761 0.05657 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.05186 -0.87373 -0.11230 -0.51473 0.81385 7 3PX -0.26260 1.20119 1.00318 1.51893 -0.37138 8 3PY -0.85999 0.62728 1.00631 1.25759 -0.17829 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00553 0.01865 0.01043 0.01514 -0.00370 11 2S 0.09724 0.13451 -0.03799 0.08236 0.03661 12 2PX -0.05549 -0.07837 0.15696 -0.10917 0.06598 13 2PY 0.02871 0.25770 0.07366 0.30722 0.07662 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.64212 0.09720 1.21432 0.26832 -0.48245 16 3PX 0.75108 0.52736 -0.78822 0.04300 -0.50584 17 3PY 0.04197 -1.65278 -0.16859 -1.28481 -0.25268 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.01263 -0.00176 -0.00272 -0.00396 0.00186 20 2S -0.01685 -0.04594 0.00638 0.14275 -0.00689 21 2PX 0.02439 0.21199 0.12775 0.02229 -0.05274 22 2PY 0.01778 0.02820 0.01399 0.06673 -0.01788 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 1.99800 -0.05224 -0.21527 -0.37987 0.25291 25 3PX -0.13033 -1.11390 -0.54113 -0.04766 0.04762 26 3PY 0.05687 -0.07115 -0.14109 -0.63010 0.13109 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00307 -0.00277 0.00120 0.00504 -0.00015 29 2S 0.07890 -0.00816 -0.01548 0.00549 0.02728 30 2PX -0.03830 -0.06009 -0.17558 0.06570 0.33014 31 2PY 0.21195 0.00000 0.00006 0.08915 -0.01366 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -1.11407 -0.14970 0.09021 0.15345 -0.15807 34 3PX 0.24818 0.38761 0.80459 -0.38773 -1.82665 35 3PY -1.26512 0.20212 -0.06786 -1.06445 0.06279 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.01254 -0.00804 -0.00441 -0.01176 -0.01185 38 2S 0.17123 -0.11111 0.00246 0.16294 0.02048 39 2PX -0.04343 0.02680 0.02153 -0.03515 0.07972 40 2PY -0.55451 0.02152 0.13654 -0.40084 -0.62782 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.22026 -0.23470 -0.89495 -0.47395 1.34560 43 3PX 0.29574 -0.19999 -0.07010 0.47031 -0.31519 44 3PY 1.56860 -0.31388 -0.81011 0.77454 2.07093 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00877 -0.00172 -0.00839 -0.00418 0.00696 47 2S 0.01290 -0.07646 0.05081 -0.03223 -0.08610 48 2PX -0.32380 0.13364 0.35622 0.17413 -0.44059 49 2PY 0.13158 -0.08518 -0.27916 -0.27644 0.19984 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.00730 0.72771 0.79314 0.29165 -0.65742 52 3PX 0.99894 -0.58732 -1.24143 -0.45932 1.48958 53 3PY -0.62623 0.28767 0.72825 0.94653 -0.62295 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.06166 0.12551 0.13517 0.41697 0.14917 56 2S 0.28897 -0.71287 -0.84432 -1.39373 -0.04525 57 8 C 1S 0.00227 -0.02064 -0.00817 0.00494 0.00296 58 2S 0.10065 -0.18012 0.02546 -0.02995 -0.00280 59 2PX 0.04325 -0.22840 0.13841 0.01063 0.09489 60 2PY -0.00378 -0.43229 -0.03710 0.13717 -0.09408 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.97874 -0.15687 -0.90691 0.76515 0.15348 63 3PX -0.58386 1.11534 -0.49555 0.35017 -0.81593 64 3PY 0.29136 2.32588 0.01972 -0.41406 0.38917 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.01729 0.01092 0.00356 -0.00321 0.01386 67 2S 0.16325 0.03078 0.01518 0.20809 -0.00591 68 2PX 0.03681 0.01880 0.04011 0.07848 0.06199 69 2PY -0.67909 0.09733 -0.11879 -0.19004 0.57887 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.25458 0.59006 0.68419 -0.93205 -1.23087 72 3PX -0.32922 0.04849 -0.17820 -0.63551 -0.17356 73 3PY 2.07241 0.14777 0.64443 0.16950 -1.84009 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.15839 -0.07470 -0.03990 -0.24310 -0.30112 76 2S 0.99110 -0.05876 -0.24248 0.74710 1.24982 77 11 H 1S 0.21497 -0.04618 -0.18710 -0.06109 0.15485 78 2S -0.68024 0.25327 0.83736 0.44636 -0.90060 79 12 C 1S 0.01515 0.00230 0.00640 -0.00443 -0.00693 80 2S 0.00621 0.06069 -0.04526 0.04028 0.08811 81 2PX 0.46775 0.24894 0.25161 -0.21616 -0.37154 82 2PY 0.20768 0.15250 0.16727 -0.26552 -0.10139 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -1.32667 -0.72927 -0.51969 0.16770 0.38734 85 3PX -1.57187 -0.92955 -0.90744 0.62161 1.26786 86 3PY -0.75759 -0.59362 -0.33420 0.86324 0.21736 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00054 -0.01186 -0.00667 0.01144 -0.00855 89 2S 0.10959 -0.06050 0.04557 -0.13682 0.08258 90 2PX -0.16499 -0.67420 -0.19717 0.42445 -0.16614 91 2PY 0.24664 0.24748 0.20885 -0.29523 0.07553 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.35577 1.40271 0.03397 -0.20755 -0.77825 94 3PX 0.67907 2.01541 0.63534 -0.97034 -0.13043 95 3PY -1.06045 -0.89699 -0.54578 0.94511 -0.27705 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.22094 0.15611 0.02126 -0.10370 0.32786 98 2S 1.24501 -0.16121 0.21048 0.32514 -1.16691 99 15 H 1S 0.28885 0.03917 0.13726 -0.07093 -0.12108 100 2S -0.99897 -0.46396 -0.57522 0.53970 0.71166 101 16 H 1S 0.05442 -0.36657 -0.06451 0.30395 -0.21578 102 2S 0.50991 1.29902 0.49310 -0.98341 0.35423 103 17 C 1S -0.01503 0.01970 -0.00910 -0.00055 -0.00076 104 2S -0.02544 0.02734 0.10239 -0.16678 0.10463 105 2PX -0.09082 0.05545 -0.43732 0.13102 -0.39276 106 2PY 0.28682 -0.58229 0.44385 -0.14192 0.13768 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.09981 -1.30693 0.62742 0.26571 0.30936 109 3PX 0.20152 -0.16545 1.18418 -0.40122 1.26704 110 3PY -0.54488 2.20845 -1.37534 0.49166 -0.27564 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.01465 -0.00841 0.01298 -0.00856 -0.00384 113 2S -0.02941 0.05485 -0.14673 -0.11929 -0.05309 114 2PX 0.09645 0.04427 -0.51320 0.00195 -0.33047 115 2PY 0.26941 0.39152 -0.49999 0.19192 -0.01799 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.02679 0.91527 -0.47561 0.88826 -0.45697 118 3PX -0.25161 -0.20989 1.37873 0.03280 1.11332 119 3PY -0.56654 -1.71912 1.48821 -0.78971 0.02431 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.17959 -0.06041 0.26161 -0.16345 0.05365 122 2S 0.49431 0.69436 -1.26176 0.33383 -0.37966 123 20 H 1S -0.19479 0.24964 -0.23904 -0.05486 -0.11010 124 2S 0.49966 -1.02456 1.09546 -0.33727 0.61000 96 97 98 99 100 V V V V V Eigenvalues -- 1.20490 1.21500 1.24614 1.25507 1.28123 1 1 C 1S 0.00000 0.00569 -0.00253 0.00113 -0.00060 2 2S 0.00000 -0.21995 0.24598 0.33953 0.59162 3 2PX 0.00000 0.15767 -0.04310 0.34621 0.28250 4 2PY 0.00000 -0.12127 0.22426 0.07605 0.26137 5 2PZ -0.13114 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.48406 -0.24493 -0.59462 -0.40417 7 3PX 0.00000 -0.66890 -0.04110 -0.51527 -0.76108 8 3PY 0.00000 0.10408 -0.18740 -0.29989 -0.42778 9 3PZ 0.58119 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 -0.01045 0.01450 0.00158 0.00527 11 2S 0.00000 -0.17556 0.30765 0.02527 0.31062 12 2PX 0.00000 0.31326 0.07395 0.09195 0.05806 13 2PY 0.00000 -0.29444 0.24737 -0.12438 0.05452 14 2PZ 0.33126 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 0.48045 0.04160 -0.16997 -0.69703 16 3PX 0.00000 -1.42044 -0.66284 0.10791 -0.59140 17 3PY 0.00000 1.06609 -1.14413 0.69405 0.07892 18 3PZ -1.16022 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00000 -0.00265 0.00032 0.00103 0.00097 20 2S 0.00000 -0.11986 0.03173 -0.23632 0.01364 21 2PX 0.00000 -0.03426 0.20745 0.00405 -0.05763 22 2PY 0.00000 0.24808 -0.00999 0.09249 -0.00563 23 2PZ -0.82564 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.59666 -0.17796 1.63973 -0.10954 25 3PX 0.00000 0.16128 -1.59335 -0.09520 -0.04846 26 3PY 0.00000 -0.89124 -0.02086 -0.28080 -0.00989 27 3PZ 2.16112 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00000 -0.01676 0.00083 -0.00336 0.00092 29 2S 0.00000 -0.01599 0.00313 -0.03595 0.00158 30 2PX 0.00000 0.02662 -0.36695 -0.02198 0.11862 31 2PY 0.00000 0.19533 -0.01498 0.16352 -0.01590 32 2PZ 0.63114 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 -0.74046 0.01095 0.09363 -0.04409 34 3PX 0.00000 -0.13945 2.08666 0.10234 -0.77251 35 3PY 0.00000 -0.24904 0.00662 -1.08240 0.07057 36 3PZ -1.76543 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 -0.00071 0.00998 0.00378 -0.00663 38 2S 0.00000 0.13202 -0.20597 0.36703 -0.02220 39 2PX 0.00000 -0.07757 -0.19490 -0.00263 0.12667 40 2PY 0.00000 -0.31098 0.33511 -0.24547 -0.22982 41 2PZ -0.13849 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.04828 -0.52793 -0.98258 0.44459 43 3PX 0.00000 -0.11383 0.76896 0.41925 -0.32517 44 3PY 0.00000 0.86154 -0.98040 0.35648 0.54890 45 3PZ 0.72277 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 -0.00317 0.00519 -0.00747 -0.00677 47 2S 0.00000 -0.03069 -0.31260 0.59323 0.34853 48 2PX 0.00000 -0.29485 -0.26924 0.43809 0.33221 49 2PY 0.00000 0.04511 0.09684 -0.28880 -0.18680 50 2PZ 0.14529 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.17257 0.46156 -1.18404 -0.83943 52 3PX 0.00000 0.74626 0.38634 -0.73890 -0.28706 53 3PY 0.00000 -0.44605 -0.01998 0.54403 0.21335 54 3PZ -0.50836 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 -0.06596 0.02840 -0.20868 -0.14385 56 2S 0.00000 0.10237 0.13736 0.64372 0.76527 57 8 C 1S 0.00000 -0.00102 -0.01269 0.00201 -0.00445 58 2S 0.00000 -0.11851 -0.28916 -0.01684 -0.29163 59 2PX 0.00000 -0.27066 0.11189 -0.07420 0.07079 60 2PY 0.00000 -0.19597 -0.18593 -0.13228 -0.03942 61 2PZ 0.30660 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.50330 0.03674 -0.21067 0.65047 63 3PX 0.00000 1.25585 -0.61174 -0.20736 -0.53177 64 3PY 0.00000 0.49848 0.88804 0.69011 -0.13534 65 3PZ -1.10153 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 -0.00631 -0.00974 0.00117 0.00701 67 2S 0.00000 0.08974 0.16623 0.38827 -0.03458 68 2PX 0.00000 0.07194 -0.19158 -0.01366 0.13413 69 2PY 0.00000 -0.26521 -0.31268 -0.29095 0.25784 70 2PZ -0.12412 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.05999 0.55929 -0.90972 -0.29523 72 3PX 0.00000 0.02112 0.77753 -0.36604 -0.27792 73 3PY 0.00000 0.61312 0.91382 0.49252 -0.58421 74 3PZ 0.68884 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 -0.06827 0.31044 -0.10276 -0.16199 76 2S 0.00000 0.52418 -0.83629 0.45078 0.42464 77 11 H 1S 0.00000 0.02079 0.25533 -0.31399 -0.30007 78 2S 0.00000 -0.44438 -0.59887 1.06082 0.67412 79 12 C 1S 0.00000 -0.00304 -0.00385 -0.00679 0.00694 80 2S 0.00000 -0.05167 0.20328 0.58057 -0.44486 81 2PX 0.00000 0.17391 -0.22295 -0.43093 0.39059 82 2PY 0.00000 -0.05313 -0.07772 -0.29298 0.20792 83 2PZ 0.13943 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.12994 -0.21675 -1.06482 1.01430 85 3PX 0.00000 -0.43456 0.36661 0.71869 -0.38244 86 3PY 0.00000 -0.04435 0.01433 0.59060 -0.25102 87 3PZ -0.47547 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00299 0.00249 0.00055 0.00173 89 2S 0.00000 -0.23417 -0.31811 0.22780 -0.61894 90 2PX 0.00000 -0.01018 0.06369 -0.27293 0.29392 91 2PY 0.00000 -0.23495 -0.27040 -0.02717 -0.27624 92 2PZ -0.11936 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 1.07196 0.31202 -0.50923 0.49942 94 3PX 0.00000 0.26395 -0.29572 0.34194 -0.75967 95 3PY 0.00000 0.54853 0.36416 -0.03577 0.49365 96 3PZ 0.53411 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 -0.10091 -0.30204 -0.15416 0.18643 98 2S 0.00000 0.43295 0.79288 0.56726 -0.48851 99 15 H 1S 0.00000 -0.02901 -0.20271 -0.32424 0.34764 100 2S 0.00000 -0.20368 0.47729 1.05609 -0.80738 101 16 H 1S 0.00000 -0.01609 0.02756 -0.18628 0.16718 102 2S 0.00000 -0.22030 -0.38132 0.42599 -0.82161 103 17 C 1S 0.00000 0.02301 0.00182 0.00605 -0.00557 104 2S 0.00000 -0.17393 -0.07439 0.28719 -0.17135 105 2PX 0.00000 0.23527 -0.47336 -0.16313 -0.23797 106 2PY 0.00000 -0.48283 -0.12820 0.03672 -0.16430 107 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.29338 0.76481 -0.67934 1.10340 109 3PX 0.00000 -0.43906 1.69836 0.57254 1.06483 110 3PY 0.00000 0.95146 0.48654 -0.02071 0.22923 111 3PZ 0.16484 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.02530 -0.00602 0.00654 0.00363 113 2S 0.00000 -0.22356 0.04198 0.28851 0.14176 114 2PX 0.00000 -0.32848 -0.46065 0.06008 -0.23432 115 2PY 0.00000 -0.57075 0.18122 0.05962 0.18209 116 2PZ 0.00384 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.03183 -0.60388 -0.95564 -1.01599 118 3PX 0.00000 0.70102 1.71344 -0.18385 1.09123 119 3PY 0.00000 1.44641 -0.65320 0.02041 -0.28729 120 3PZ 0.17280 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.37672 -0.03121 0.06208 -0.05445 122 2S 0.00000 -1.25836 -0.21592 0.17645 -0.07068 123 20 H 1S 0.00000 0.36812 -0.02613 0.08006 0.03222 124 2S 0.00000 -0.99077 0.28299 0.27685 0.07129 101 102 103 104 105 V V V V V Eigenvalues -- 1.31816 1.32582 1.35058 1.38040 1.41563 1 1 C 1S -0.00776 0.00690 0.01569 -0.00533 0.02200 2 2S -0.68853 -0.18626 0.11499 -0.14873 0.61060 3 2PX -0.13452 -0.02657 0.32825 0.05058 0.17521 4 2PY -0.05965 -0.27883 -0.55203 0.04171 -0.13579 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.15711 0.05825 -0.71828 -0.37895 -1.65657 7 3PX 1.00795 0.05765 -1.49909 -0.01158 -1.30092 8 3PY -0.56577 0.64523 2.75757 0.25978 0.84281 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.01217 -0.01026 -0.00614 -0.00760 0.01007 11 2S -0.37381 -0.16347 0.22171 -0.35934 0.15519 12 2PX -0.05232 0.05144 0.34948 0.04149 0.06993 13 2PY -0.09014 -0.13494 0.02302 0.19393 -0.01149 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 1.01018 0.74101 -1.38426 1.32975 -0.41526 16 3PX 0.88415 -0.19696 -1.74164 -0.40791 -0.53464 17 3PY 0.12956 0.54147 -0.58462 -1.21845 0.68676 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00117 -0.00521 -0.00301 -0.00001 0.00574 20 2S -0.07252 -0.13160 -0.11448 0.00708 0.31435 21 2PX 0.02021 -0.01916 0.02628 0.24717 -0.02011 22 2PY 0.08479 0.22568 0.08618 -0.00436 0.03735 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.01198 0.41406 0.28320 -0.02245 -0.66167 25 3PX -0.15410 0.35516 -0.59942 -2.13490 0.31212 26 3PY 0.78580 -1.74402 -0.75727 -0.04667 -0.45708 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00636 -0.00802 -0.00520 -0.00091 0.01224 29 2S 0.59663 -0.27146 -0.16319 -0.05558 0.32355 30 2PX -0.03276 0.03144 0.00753 -0.31030 -0.06344 31 2PY -0.21258 0.25752 0.13119 0.02135 -0.06406 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -1.81465 0.21732 0.21912 0.16480 -0.94160 34 3PX 0.23008 -0.31250 0.36234 2.18697 0.35593 35 3PY 1.85832 -1.65247 -0.83081 -0.17749 0.03157 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00670 0.00030 -0.00732 0.01658 -0.01261 38 2S 0.51326 -0.16677 -0.35830 0.91385 -0.39595 39 2PX 0.20381 -0.13674 -0.30088 -0.54678 -0.22516 40 2PY -0.06494 0.06138 0.06161 -0.11260 -0.08134 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -1.06100 0.20430 1.54584 -1.66729 1.69650 43 3PX -1.66449 0.72730 1.74362 2.33654 1.29624 44 3PY -0.06833 0.11320 -0.15280 0.11485 0.18010 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00022 0.00163 -0.01206 0.01657 -0.01048 47 2S -0.08358 -0.01626 -0.23339 0.54684 -0.37559 48 2PX 0.13631 -0.19331 -0.35924 -0.00300 -0.09230 49 2PY 0.33134 -0.05357 -0.38775 -0.13182 -0.38236 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.63529 0.00329 1.06719 -1.58972 0.30477 52 3PX -0.87416 0.39636 1.61395 0.35848 1.04248 53 3PY -1.65378 0.50516 2.48922 0.96925 1.91002 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.11062 0.03597 0.05416 0.02409 0.33365 56 2S -0.46514 -0.32082 -0.06425 -0.04339 0.42367 57 8 C 1S -0.00984 -0.00632 -0.00528 0.00927 0.00971 58 2S -0.33724 0.07388 -0.27484 0.41395 0.18921 59 2PX 0.07835 -0.25404 0.21198 0.02165 -0.23137 60 2PY -0.10747 -0.03782 -0.13596 -0.17565 0.06784 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.84017 -0.26936 1.48276 -1.45945 -0.65641 63 3PX -0.98237 1.28542 -0.94269 -0.23221 0.67570 64 3PY 0.32263 -0.22560 0.89457 1.13937 -0.75068 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.01155 -0.00763 0.00580 -0.01707 0.01240 67 2S 0.51869 -0.37031 0.12090 -0.97718 0.33236 68 2PX -0.31223 0.30823 -0.07032 -0.49981 -0.33058 69 2PY -0.07234 0.08442 -0.01426 0.11481 0.00427 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -1.10785 0.97594 -0.88215 1.87326 -1.18259 72 3PX 2.21301 -1.72695 0.43784 1.98455 1.62218 73 3PY 0.00534 -0.06261 0.23769 -0.08837 0.01405 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00611 0.05542 -0.17159 0.03027 -0.09790 76 2S 0.15166 -0.04227 -0.20949 0.34765 -0.12632 77 11 H 1S -0.04012 0.11698 -0.14006 0.08828 -0.06418 78 2S -0.04387 -0.17955 -0.20764 0.20682 -0.05472 79 12 C 1S -0.00514 -0.00148 0.00972 -0.01657 -0.01642 80 2S -0.18745 -0.15497 0.24370 -0.53259 -0.42101 81 2PX -0.13857 0.33506 -0.09736 0.02252 -0.15055 82 2PY 0.42160 -0.31298 0.20456 0.07401 0.22132 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.74245 0.74210 -1.06619 1.44168 1.45962 85 3PX 1.01957 -1.17550 0.69647 0.15156 0.66970 86 3PY -2.19442 2.03792 -1.23545 -0.64885 -1.25311 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.00944 0.01102 -0.00328 0.00537 -0.01440 89 2S -0.74963 -0.09940 -0.08130 0.21983 -0.50381 90 2PX 0.17415 -0.16771 0.22979 0.04966 -0.09565 91 2PY -0.00127 -0.57707 0.22693 -0.05891 -0.00707 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 1.59310 -0.43730 0.43752 0.19290 1.53340 94 3PX -1.18080 0.83544 -0.97272 0.11877 -0.13830 95 3PY -0.84823 2.30090 -1.50063 -0.07187 0.18283 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.06018 -0.07142 0.16541 -0.03261 0.10382 98 2S 0.20379 -0.20090 0.13801 -0.34694 0.21753 99 15 H 1S -0.04643 0.03366 0.16991 -0.10278 -0.16081 100 2S -0.12247 -0.21730 0.04984 -0.20590 -0.06800 101 16 H 1S -0.13900 0.04291 0.00125 0.00560 -0.24180 102 2S -0.48584 -0.36819 -0.06340 0.06018 -0.16580 103 17 C 1S 0.00858 0.00117 0.00081 0.00073 0.00658 104 2S 0.50486 0.83146 -0.27390 -0.04910 0.54416 105 2PX -0.17319 -0.35819 -0.02491 -0.02439 0.13125 106 2PY 0.03052 0.16371 -0.01926 -0.03666 0.18877 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -1.17692 -1.50179 -0.05221 -0.10812 -1.16789 109 3PX 0.58343 0.67397 0.21795 0.17068 -0.60028 110 3PY -0.12506 -0.70097 0.97944 0.44476 -1.37547 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00796 0.00101 0.00509 -0.00291 -0.01869 113 2S 0.51154 0.43592 0.75029 -0.00014 -0.77986 114 2PX 0.20554 0.29902 0.17572 -0.02687 0.19195 115 2PY 0.00958 0.08964 0.06619 0.04104 -0.09698 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -1.06273 -1.16662 -0.98230 0.23918 1.52249 118 3PX -0.68764 -0.74331 -0.26659 0.20407 -0.49228 119 3PY -0.13782 0.20782 -1.00345 -0.47361 1.22095 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.10441 -0.09908 0.28129 0.05581 -0.38196 122 2S 0.48583 0.50869 0.60531 0.08051 -0.45285 123 20 H 1S 0.08691 0.08814 -0.26199 -0.06891 0.34483 124 2S 0.46276 0.86272 -0.21672 -0.10305 0.46097 106 107 108 109 110 V V V V V Eigenvalues -- 1.42655 1.48451 1.48546 1.49863 1.52467 1 1 C 1S -0.00070 0.00693 0.00921 -0.00407 -0.00755 2 2S 0.24525 0.37975 0.38574 -0.05222 0.02256 3 2PX -0.27781 -0.13604 -0.04474 -0.08666 0.13414 4 2PY 0.11306 0.01125 -0.19662 -0.21095 0.10469 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.64651 -0.89979 0.45148 0.27481 0.54913 7 3PX 0.67908 0.43509 -0.58449 1.02831 -1.55891 8 3PY -0.76587 0.38512 0.55833 0.30666 0.22751 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.01167 -0.01870 0.02049 0.02408 -0.01884 11 2S -0.18027 -0.39333 0.70329 0.59085 -0.63014 12 2PX -0.36589 -0.09964 -0.05543 -0.03075 0.24634 13 2PY -0.05087 0.09798 -0.11373 -0.14859 0.28839 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.73099 1.05530 -1.71029 -0.88352 -0.06640 16 3PX 1.17005 -0.11685 -0.44731 0.75681 -1.57387 17 3PY 0.44874 -1.08026 0.95709 -0.28607 -0.40821 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.01492 -0.01394 -0.01864 0.02389 -0.00263 20 2S -0.72935 -0.56516 -0.73760 0.61766 -0.08188 21 2PX 0.02275 -0.03858 0.04121 0.02466 0.18321 22 2PY -0.10949 -0.07089 -0.06881 -0.14737 -0.00366 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 1.51901 0.07144 -0.04364 -1.04829 -0.06606 25 3PX 0.19662 -1.00543 0.78313 0.07144 -0.50174 26 3PY 0.87732 0.20609 0.11539 0.97231 0.13664 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.02971 -0.00671 0.00108 -0.01744 0.00365 29 2S -0.85207 -0.32141 -0.15492 -0.79358 0.09174 30 2PX -0.00500 -0.01176 0.01895 0.03674 0.25474 31 2PY 0.13239 -0.19380 -0.29715 -0.41475 -0.02880 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 2.26713 -0.19727 -1.06619 0.87716 -0.22167 34 3PX 0.05954 1.11475 -0.75931 -0.20394 -1.08940 35 3PY -0.27108 1.00268 1.62161 1.45826 0.30650 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S -0.00105 -0.00558 0.01725 -0.00201 0.00673 38 2S -0.06777 -0.26156 0.60679 -0.18630 0.50781 39 2PX -0.27907 0.09180 0.03995 0.03404 0.26320 40 2PY 0.01942 0.16060 -0.16563 -0.21203 0.29520 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.19488 0.49508 -0.69863 -0.22074 -0.01900 43 3PX 1.21251 -0.32942 -1.55328 -0.85155 -1.21595 44 3PY 0.02863 -1.07298 0.88138 0.53625 -0.33605 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.02243 0.00874 -0.03963 -0.00249 -0.02405 47 2S 0.74040 0.50784 -0.87666 -0.02631 -0.52584 48 2PX -0.15972 -0.25521 -0.03458 0.07876 -0.04330 49 2PY -0.01718 0.08251 0.07206 0.07859 0.06736 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -2.07942 0.18975 2.57218 0.41049 1.84895 52 3PX 0.25698 0.40311 0.42147 -0.65711 0.77723 53 3PY 0.20204 0.04141 -0.97629 -0.70103 -0.41106 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.04948 -0.08345 0.03614 -0.37330 0.34212 56 2S -0.09512 -0.08509 0.05422 -0.36325 0.45563 57 8 C 1S -0.02096 0.02359 -0.01684 0.02353 0.01817 58 2S -0.31191 0.77842 -0.26482 0.59483 0.61531 59 2PX 0.27444 0.04376 0.04711 0.07332 0.24043 60 2PY -0.02980 -0.11817 0.08167 -0.15677 -0.24563 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.85590 -1.91126 0.58454 -0.70271 -0.16554 63 3PX -1.14418 0.36277 0.49619 -0.95082 -1.46416 64 3PY -0.38018 1.05347 -0.77526 -0.39202 0.37517 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00519 0.02017 -0.00251 -0.00366 -0.00682 67 2S 0.13923 0.67009 -0.02176 -0.29285 -0.42909 68 2PX 0.02102 0.03880 -0.12175 -0.00185 0.22403 69 2PY 0.10683 -0.21411 0.11688 -0.23889 -0.26694 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.88780 -0.77891 0.50988 -0.11893 0.11809 72 3PX 0.02034 1.04012 0.87881 0.58547 -0.82025 73 3PY -0.23651 1.26435 -0.69954 0.45595 0.20048 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00264 -0.31074 0.32299 0.21310 -0.06549 76 2S -0.06656 -0.48898 0.51876 0.24387 -0.01958 77 11 H 1S 0.20239 -0.11252 -0.53893 0.02784 -0.49856 78 2S 0.06755 -0.11198 -0.49186 0.08791 -0.39534 79 12 C 1S 0.02550 -0.03740 -0.01113 0.00605 0.02258 80 2S 0.88608 -0.87638 0.06157 0.15698 0.44311 81 2PX 0.09913 0.00790 0.28281 -0.06029 -0.04335 82 2PY 0.26627 0.04375 0.07112 0.09031 -0.03516 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -1.71681 2.06593 1.38700 -0.06152 -1.42750 85 3PX 0.45584 -0.53603 -0.77077 0.64402 0.67729 86 3PY -1.11433 -0.80389 -0.11049 -0.61550 0.24431 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.01177 0.00519 0.01573 -0.00296 0.00778 89 2S -0.21747 0.32050 0.60093 0.00878 0.03905 90 2PX 0.30092 0.04215 0.08829 0.13849 0.14449 91 2PY 0.13218 -0.19926 -0.08706 -0.19806 -0.08871 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.62048 0.49258 -0.99896 0.11708 -0.48358 94 3PX -1.48298 0.65460 0.08298 -1.27835 -1.38558 95 3PY -0.90385 0.46408 0.73299 0.28264 -0.16877 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.04235 0.43281 -0.20569 0.18034 0.01530 98 2S -0.04280 0.68596 -0.28918 0.18458 -0.02821 99 15 H 1S 0.19588 -0.49842 -0.37565 0.09382 0.40501 100 2S 0.08270 -0.47841 -0.34557 0.12837 0.31840 101 16 H 1S -0.24583 0.06879 0.00289 -0.41115 -0.28507 102 2S -0.39339 0.05663 0.03599 -0.42409 -0.40535 103 17 C 1S 0.01757 0.00383 0.00274 -0.02135 0.01057 104 2S 0.52637 0.13092 0.08582 -0.51954 0.37158 105 2PX 0.15119 -0.00569 0.05613 -0.22654 0.03197 106 2PY -0.02655 -0.08518 0.02598 0.11218 -0.08834 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.84432 -0.28157 0.30143 0.61583 -0.33374 109 3PX -0.21051 -0.15797 -0.24223 0.59265 0.31563 110 3PY -0.52091 0.76699 -0.22216 -0.77271 0.08705 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00394 0.00085 0.00850 -0.02024 -0.00966 113 2S -0.14206 0.05049 0.25887 -0.48707 -0.32552 114 2PX -0.00718 -0.05882 -0.03020 0.23569 0.00058 115 2PY -0.16101 0.05005 -0.06911 0.10782 0.06276 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.40552 0.36737 -0.43546 0.48026 0.41896 118 3PX -0.19027 0.16132 0.25153 -0.60895 0.45691 119 3PY 0.86402 -0.52394 0.67797 -0.72509 -0.01738 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.19772 0.05745 -0.22646 0.26399 -0.12757 122 2S -0.29171 0.07671 -0.16366 0.23808 -0.15911 123 20 H 1S 0.22213 -0.24019 -0.03986 0.25848 0.06744 124 2S 0.20046 -0.20279 -0.00821 0.22793 0.10106 111 112 113 114 115 V V V V V Eigenvalues -- 1.60499 1.61548 1.66593 1.68947 1.70720 1 1 C 1S 0.02516 0.01086 -0.01392 0.01558 0.03969 2 2S 0.75474 0.27429 -0.29788 0.38607 0.69487 3 2PX -0.24477 -0.11893 -0.00396 0.01883 -0.09395 4 2PY -0.17129 0.03759 -0.02837 0.01672 -0.09065 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.72926 -0.38809 1.33544 -1.31095 -3.49801 7 3PX 0.56049 0.29553 -0.31189 -0.48500 1.69728 8 3PY 0.19493 -1.03498 0.75483 -1.38566 0.01753 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.00137 -0.01801 0.01891 -0.02477 -0.01454 11 2S -0.21077 -0.27659 0.60730 -0.81842 -0.33892 12 2PX -0.11344 0.00001 -0.00950 -0.30273 -0.23863 13 2PY -0.08886 -0.44030 0.37364 -0.17712 0.03355 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.47968 0.71324 -1.58226 1.97162 1.43814 16 3PX 0.64609 0.71484 -0.80388 1.33958 2.47194 17 3PY 0.47768 1.92147 -0.49036 0.78631 -1.14527 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00433 -0.00867 0.00319 0.01812 -0.00128 20 2S -0.09833 0.05334 0.08498 0.61310 -0.24749 21 2PX -0.55981 -0.01499 -0.48863 0.08968 0.01582 22 2PY -0.03313 -0.68447 0.08772 0.25455 0.15499 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.03579 1.27233 0.14825 1.59929 -0.37125 25 3PX 2.02755 -0.03996 0.85761 -0.57344 -0.30838 26 3PY 0.11041 2.53496 -0.29676 -1.06973 2.37429 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00389 0.00368 -0.00151 -0.01168 0.04839 29 2S -0.08972 0.02074 -0.05292 -0.44330 1.12141 30 2PX -0.54160 -0.00411 -0.22142 -0.02312 -0.04531 31 2PY -0.02742 -0.19039 0.01443 0.17294 -0.52718 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.18928 0.10773 -0.09741 -0.27083 -2.43477 34 3PX 0.44211 0.05911 1.33547 0.09362 0.34512 35 3PY 0.17407 1.08861 -0.17335 -1.55451 4.45193 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.01347 -0.02407 0.02160 0.00607 -0.03924 38 2S 0.22512 -0.52649 0.39315 0.08627 -0.61327 39 2PX -0.00609 0.04238 0.08734 0.07318 -0.09786 40 2PY -0.09462 -0.20389 0.16749 -0.02471 -0.07079 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.73599 0.65252 -1.23646 -0.26741 2.52204 43 3PX -0.48676 -0.48853 -0.03247 0.35223 -1.59404 44 3PY 0.64782 0.65319 -1.06467 1.09326 -1.00074 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00180 -0.00903 0.00966 0.00248 -0.00134 47 2S 0.11820 -0.30560 0.31003 -0.06897 0.15065 48 2PX -0.22429 0.16505 -0.18576 -0.05170 -0.08526 49 2PY 0.17306 -0.10163 0.08196 0.01944 -0.02277 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.59656 -0.28582 0.46294 -0.82164 1.01290 52 3PX 0.87495 -0.65731 0.37471 1.08781 -0.59914 53 3PY -0.97891 -0.18706 -0.20946 -0.60964 0.27808 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.09220 0.15762 -0.16501 0.47410 -0.08771 56 2S -0.12250 0.09569 -0.19912 0.51925 -0.17860 57 8 C 1S 0.00763 -0.01908 -0.02236 -0.01261 -0.01043 58 2S 0.36481 -0.30426 -0.76630 -0.53113 -0.24944 59 2PX -0.11484 0.01941 0.09721 0.40363 0.28587 60 2PY 0.06559 -0.49081 -0.38323 -0.06778 0.05659 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.10830 0.69492 1.87691 1.06371 0.84425 63 3PX 0.80878 -0.91535 -1.19841 -1.74368 -2.75346 64 3PY -0.38864 2.07620 0.60133 1.04771 -0.73062 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00945 -0.02344 -0.01654 0.01049 -0.03919 67 2S -0.15594 -0.54830 -0.31712 0.20523 -0.54769 68 2PX 0.00724 -0.02832 0.08464 -0.07238 0.08530 69 2PY 0.09054 -0.22954 -0.15088 0.06760 -0.02416 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.47539 0.75123 1.14470 -0.30240 2.76818 72 3PX -0.31821 0.47950 -0.07541 -0.33878 1.75704 73 3PY -0.71344 0.75096 1.16376 0.63884 -1.00287 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.26910 0.14249 -0.19795 0.36363 -0.54017 76 2S 0.31161 0.18552 -0.24134 0.34717 -0.49698 77 11 H 1S -0.42597 0.16893 -0.15380 -0.30409 0.10294 78 2S -0.51223 0.19419 -0.18088 -0.40495 0.14488 79 12 C 1S -0.00053 -0.00837 -0.00660 0.00639 -0.00233 80 2S -0.13468 -0.35335 -0.30398 0.01130 0.07944 81 2PX -0.23425 -0.18639 -0.15605 0.09392 0.05993 82 2PY -0.15815 -0.10247 -0.06452 0.00267 -0.02280 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S -0.40848 -0.30110 -0.51491 -0.84226 0.96387 85 3PX 1.01868 0.60873 0.03691 -1.08120 0.61491 86 3PY 0.79841 -0.18627 0.08420 -0.52823 0.15472 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.03010 0.01386 0.02014 0.01604 0.04049 89 2S -0.79063 0.32820 0.38154 0.23387 0.63463 90 2PX -0.20355 0.11814 -0.03514 -0.07384 0.06026 91 2PY 0.17855 0.02983 0.02157 0.04072 -0.06960 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 1.09382 -0.59241 -1.67051 -1.11097 -3.21775 94 3PX 0.51049 -0.30774 -0.15568 0.58905 -1.50738 95 3PY -0.13134 -1.10925 -0.98844 -1.48429 -0.17205 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.25769 0.16073 0.23895 0.23063 -0.55870 98 2S -0.30510 0.21478 0.27185 0.20072 -0.50272 99 15 H 1S 0.41522 0.15405 0.04974 -0.27635 0.09259 100 2S 0.52151 0.17686 0.05027 -0.39537 0.13331 101 16 H 1S 0.02393 0.20508 0.28798 0.50952 -0.02081 102 2S 0.05979 0.13450 0.33158 0.52398 -0.11181 103 17 C 1S -0.00289 0.05217 0.00225 0.01002 -0.00225 104 2S 0.06275 0.73859 -0.14888 -0.06632 -0.07229 105 2PX 0.04091 0.16395 0.03939 -0.09576 -0.14466 106 2PY -0.06879 -0.03378 0.24487 0.05892 -0.06650 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.23330 -1.89862 0.11255 -1.07750 0.05294 109 3PX -0.68807 0.10461 1.36252 0.81591 0.66389 110 3PY 0.38952 0.95031 -1.25461 -0.09866 -0.49311 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00480 0.04949 -0.00597 0.00150 -0.00803 113 2S -0.00603 0.67834 0.01566 -0.30565 -0.19931 114 2PX 0.01666 -0.15672 0.10178 0.09972 0.15652 115 2PY 0.06042 -0.03248 -0.20539 0.17660 -0.02960 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.23590 -1.82877 -0.21103 -0.61101 0.38780 118 3PX -0.55682 0.09454 1.03258 -1.11052 -0.75719 119 3PY -0.25876 1.02913 0.96636 -0.62437 -0.71006 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.14967 -0.08468 -0.44942 0.48054 0.30653 122 2S 0.15210 -0.12938 -0.46146 0.42122 0.28413 123 20 H 1S -0.21953 -0.01651 0.60565 0.33568 0.27382 124 2S -0.20594 -0.06466 0.60508 0.26524 0.23844 116 117 118 119 120 V V V V V Eigenvalues -- 1.73017 1.86844 1.90606 1.91949 1.93734 1 1 C 1S 0.03198 0.02166 -0.03296 0.01109 0.05165 2 2S 0.31583 0.33000 -0.53245 0.16476 0.68513 3 2PX 0.03807 0.04779 0.04481 -0.18000 -0.19851 4 2PY 0.14376 -0.22185 0.16573 0.11800 0.05637 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -2.56958 -2.41013 2.53356 0.42998 -3.54227 7 3PX 0.17856 1.53227 -1.96883 0.20213 2.05961 8 3PY -2.61970 0.51340 -0.52095 0.23475 0.50432 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.02440 -0.02350 0.04189 0.03957 0.02652 11 2S 0.07250 -0.33987 0.57421 0.25973 0.28608 12 2PX -0.70234 -0.02907 -0.00706 0.25108 -0.07294 13 2PY 0.00650 0.49347 -0.48682 -0.17359 -0.02173 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -1.28469 0.04241 -2.09736 -4.11519 -1.13278 16 3PX 5.07754 2.34329 -1.29941 0.30942 2.42844 17 3PY 2.04692 -3.25239 2.38550 2.35178 0.43125 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00200 0.01253 -0.00489 0.02081 -0.08564 20 2S 0.06691 0.24584 -0.08382 0.31046 -1.18996 21 2PX -0.33398 -0.02424 0.13495 -0.65171 -0.19725 22 2PY 0.02911 -0.45778 0.06776 -0.04999 0.16204 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.20886 -0.61462 0.50976 -2.09316 8.33347 25 3PX 5.24500 0.08623 -1.03108 6.39302 2.08311 26 3PY 0.01337 4.45953 -0.89452 0.61426 -1.92767 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00280 0.01916 0.00120 -0.00624 0.02149 29 2S 0.03633 0.42367 0.01390 -0.11926 0.40621 30 2PX 0.22514 -0.05962 -0.70796 0.32881 0.17469 31 2PY -0.02125 0.45979 0.02883 -0.17080 0.56087 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.27322 0.65542 -0.28063 0.26763 -0.57818 34 3PX -2.80075 0.44890 6.58198 -2.41034 -1.53190 35 3PY 0.17292 0.18634 -0.74676 1.69489 -5.79150 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00007 -0.02167 0.05205 0.01558 0.04454 38 2S 0.16901 -0.46940 0.56378 0.41905 0.53654 39 2PX -0.04336 0.10525 0.24446 -0.15954 -0.18976 40 2PY 0.18902 -0.19254 0.06646 0.20601 0.09180 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 1.44284 0.60200 -4.61102 0.20905 -3.03257 43 3PX -0.67020 -0.23417 1.12836 -1.02604 1.54518 44 3PY 0.01778 1.43645 -2.61419 -1.53528 -0.16112 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.01000 0.01014 0.00109 -0.02152 -0.04848 47 2S -0.02067 0.22990 0.00468 -0.34047 -0.91062 48 2PX -0.02856 -0.01210 -0.16938 0.05221 0.30525 49 2PY -0.03647 0.22173 -0.24930 -0.09428 -0.01124 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.92960 -0.14799 0.41770 1.67682 2.13738 52 3PX 0.28513 0.61057 -0.00553 -1.37083 -2.26299 53 3PY -0.65234 -0.54420 0.24126 0.37493 1.37889 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.57898 -0.20522 0.27068 -0.15547 -0.22886 56 2S 0.52246 -0.34152 0.44251 -0.13881 -0.39053 57 8 C 1S -0.03455 -0.02766 -0.03801 -0.04209 0.00596 58 2S -0.32149 -0.41242 -0.50533 -0.35032 0.20317 59 2PX -0.59100 0.05119 -0.01574 0.21312 0.19071 60 2PY -0.02929 0.56042 0.40032 0.17737 -0.00470 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 2.10079 0.16913 2.20498 3.81680 0.87425 63 3PX 4.17932 -2.48772 -0.70989 1.16601 -1.63835 64 3PY -1.94998 -3.43353 -1.71757 -2.25378 -0.56373 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00556 -0.02855 -0.03881 -0.04012 0.04179 67 2S -0.25306 -0.55886 -0.43282 -0.63649 0.31772 68 2PX -0.05629 -0.06682 0.29647 -0.23448 0.03465 69 2PY -0.20295 -0.20615 -0.05110 -0.21149 -0.03481 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -1.04690 1.21311 3.86483 1.50088 -3.63577 72 3PX -0.46208 0.32514 0.70865 0.01199 -2.03531 73 3PY 0.12251 1.75551 2.44549 1.40055 0.16468 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.13125 0.34078 -0.29969 -0.42513 0.20318 76 2S -0.10837 0.42888 -0.53080 -0.44406 0.14783 77 11 H 1S -0.05733 -0.21986 -0.01213 0.22353 0.48534 78 2S -0.19443 -0.26121 -0.02975 0.33680 0.58390 79 12 C 1S -0.00710 0.01196 -0.00499 0.04358 -0.02862 80 2S 0.03507 0.21900 -0.15824 0.75856 -0.58171 81 2PX -0.01837 -0.01725 -0.22135 0.20161 -0.20395 82 2PY 0.03966 0.25145 0.22946 0.08489 0.00061 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.71762 -0.23054 -0.12272 -2.49458 1.08624 85 3PX 0.13547 -0.58676 0.33321 -2.29351 1.23629 86 3PY 0.45615 -0.48629 0.08324 -1.00795 1.00829 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.02482 0.02763 0.03640 -0.03334 0.03319 89 2S -0.14874 0.37395 0.57069 -0.51685 0.41277 90 2PX 0.05980 -0.06679 0.08216 -0.28412 0.06282 91 2PY -0.12923 -0.23707 -0.13287 -0.12048 0.00515 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 1.69949 -2.49989 -2.22530 1.38607 -2.76267 94 3PX 0.09396 -1.64488 -1.83977 1.21224 -1.31780 95 3PY 2.03734 0.60089 0.70898 -0.59483 0.32468 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.13135 0.37548 0.31517 0.24938 0.34029 98 2S 0.11716 0.48818 0.51989 0.30063 0.25099 99 15 H 1S 0.00921 -0.19536 0.10749 -0.43338 0.29644 100 2S 0.12292 -0.23582 0.13760 -0.57540 0.32150 101 16 H 1S -0.45873 -0.22610 -0.29139 0.26172 -0.07605 102 2S -0.39772 -0.37336 -0.45058 0.33716 -0.20099 103 17 C 1S -0.03547 -0.02262 0.01614 0.01801 -0.01028 104 2S -0.70320 -0.01096 0.37380 0.41134 -0.13214 105 2PX -0.13831 -0.11744 -0.00120 0.05052 -0.13449 106 2PY 0.16964 -0.26856 -0.17798 -0.14888 -0.05550 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.95992 1.79852 -0.50393 -0.92883 -0.09221 109 3PX -0.71190 -0.18922 -0.75292 -1.40807 0.40091 110 3PY -0.63917 -0.67686 0.55618 0.73786 -0.51134 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.03914 -0.02325 -0.01343 -0.01094 -0.01683 113 2S 0.67099 -0.04454 -0.39040 -0.29987 -0.28734 114 2PX -0.13468 0.11099 -0.01310 -0.01277 0.14256 115 2PY -0.14090 -0.24794 0.23056 0.15972 0.00125 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -1.22706 1.79708 0.16136 0.85067 0.43653 118 3PX -0.96777 0.06142 -0.81725 -1.04597 -1.07179 119 3PY 0.58240 -0.71646 -0.42415 -0.37019 -0.76997 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.21739 -0.03588 0.21715 0.15726 0.32964 122 2S 0.15939 0.03248 0.25480 0.21548 0.36772 123 20 H 1S -0.10101 -0.06219 -0.19233 -0.30409 0.21820 124 2S -0.06750 0.00084 -0.24831 -0.36832 0.22057 121 122 123 124 V V V V Eigenvalues -- 1.98627 2.05282 2.36637 2.44237 1 1 C 1S 0.00006 0.01984 -0.09410 -0.10036 2 2S -0.35525 0.08965 -0.85339 -0.92629 3 2PX 0.27999 0.22530 -0.06749 0.00693 4 2PY 0.03316 -0.17903 0.11154 0.06130 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S -3.47176 -3.89219 8.68303 7.98153 7 3PX 0.70790 1.89513 -4.36259 -4.34449 8 3PY -2.14134 0.91188 -2.55311 -2.57854 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.05033 0.05920 0.08506 0.10725 11 2S 0.67840 0.64349 0.53839 0.97787 12 2PX -0.29349 -0.38982 0.27171 -0.03882 13 2PY 0.16275 0.31658 -0.11972 -0.23178 14 2PZ 0.00000 0.00000 0.00000 0.00000 15 3S -6.10496 -1.86469 -11.03407 -7.18112 16 3PX 8.17544 4.17927 -0.75925 -1.11031 17 3PY -1.58599 -5.70462 6.92995 5.32406 18 3PZ 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.05494 0.00246 0.01857 -0.15004 20 2S -0.51342 0.02100 0.18606 -1.40051 21 2PX 0.02362 0.17187 -0.50270 -0.05689 22 2PY -0.78060 0.00826 -0.01189 0.14938 23 2PZ 0.00000 0.00000 0.00000 0.00000 24 3S 4.58286 -0.25269 -1.55467 13.34888 25 3PX -0.05900 -1.41731 12.81495 1.68716 26 3PY 14.76181 -0.23716 0.47389 -5.26131 27 3PZ 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.08592 0.00165 -0.01898 0.15982 29 2S -0.69661 0.01307 -0.17443 1.37536 30 2PX -0.01877 0.19319 0.48144 0.05490 31 2PY -0.09887 0.00267 -0.03101 0.15089 32 2PZ 0.00000 0.00000 0.00000 0.00000 33 3S 10.03466 -0.18087 1.36986 -12.74528 34 3PX 0.31254 -1.22907 -12.77194 -1.78533 35 3PY 6.94527 -0.09097 0.84720 -5.54274 36 3PZ 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00815 -0.00476 -0.09475 -0.09793 38 2S 0.25873 -0.04003 -0.69175 -1.00404 39 2PX 0.07916 -0.02011 -0.26441 0.04335 40 2PY 0.05431 0.03068 0.05833 -0.09553 41 2PZ 0.00000 0.00000 0.00000 0.00000 42 3S -0.92591 0.65195 10.57078 6.39856 43 3PX -1.32077 -0.35910 -1.31504 0.38686 44 3PY -1.80399 0.34723 5.32150 4.85987 45 3PZ 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.01195 0.00044 0.08998 0.09667 47 2S -0.14638 0.07580 0.85570 0.88012 48 2PX -0.02810 0.00854 -0.03556 -0.04820 49 2PY -0.13991 0.18888 0.04076 0.01680 50 2PZ 0.00000 0.00000 0.00000 0.00000 51 3S 0.90499 0.94566 -7.40793 -7.53609 52 3PX -0.93828 0.04726 3.89643 4.10313 53 3PY -0.49833 0.06481 -2.22822 -2.04029 54 3PZ 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.40233 -0.25417 0.35136 0.41817 56 2S 0.35135 -0.37235 0.92628 1.00531 57 8 C 1S 0.04988 -0.06435 -0.10731 0.08163 58 2S 0.60980 -0.66602 -0.75350 0.79731 59 2PX 0.25440 -0.43535 0.26354 0.09995 60 2PY 0.17796 -0.30006 0.17040 -0.19328 61 2PZ 0.00000 0.00000 0.00000 0.00000 62 3S -6.47039 2.36775 11.75301 -3.69597 63 3PX -7.73925 4.63078 -1.05266 0.85981 64 3PY -1.11867 5.38525 -7.69837 3.08591 65 3PZ 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00550 0.00335 0.11369 -0.06949 67 2S 0.25062 0.02107 0.89388 -0.77865 68 2PX -0.05510 -0.02634 -0.25686 -0.10455 69 2PY 0.06098 -0.03593 -0.02404 -0.10628 70 2PZ 0.00000 0.00000 0.00000 0.00000 71 3S -0.53915 -0.57580 -11.18904 3.09168 72 3PX 1.31209 -0.38339 -1.19871 -0.63005 73 3PY -1.67436 -0.23980 -6.11355 3.13743 74 3PZ 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.28447 0.03676 0.34610 0.45514 76 2S -0.40316 0.07460 0.97351 1.01827 77 11 H 1S 0.05079 -0.10198 -0.33171 -0.34970 78 2S 0.11627 -0.11089 -0.79456 -0.87956 79 12 C 1S -0.01519 0.00035 -0.11080 0.06962 80 2S -0.17259 -0.05645 -1.02550 0.62311 81 2PX 0.01291 0.00387 -0.04597 0.04166 82 2PY -0.13231 -0.17869 -0.04250 0.00548 83 2PZ 0.00000 0.00000 0.00000 0.00000 84 3S 0.84209 -0.96181 8.45972 -4.96374 85 3PX 0.95204 -0.04656 4.59942 -2.82271 86 3PY -0.44714 -0.06316 2.46997 -1.29958 87 3PZ 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00498 -0.02497 0.11645 -0.07178 89 2S -0.28077 -0.10947 1.04423 -0.66572 90 2PX -0.25374 0.23419 -0.06387 -0.02967 91 2PY 0.04204 0.17129 -0.12191 0.02956 92 2PZ 0.00000 0.00000 0.00000 0.00000 93 3S -3.04621 3.79722 -9.57912 5.00940 94 3PX -0.74081 1.84822 -4.93873 2.84087 95 3PY -1.90720 -0.79422 3.13202 -1.82718 96 3PZ 0.00000 0.00000 0.00000 0.00000 97 14 H 1S -0.28058 -0.02246 -0.45116 0.33849 98 2S -0.37980 -0.04873 -1.16856 0.69756 99 15 H 1S 0.06596 0.08158 0.40252 -0.25132 100 2S 0.13958 0.09166 0.95548 -0.62302 101 16 H 1S 0.36356 0.22171 -0.44692 0.31041 102 2S 0.30459 0.34920 -1.11204 0.70377 103 17 C 1S -0.01800 0.13169 -0.00346 -0.00345 104 2S -0.10038 1.36796 0.17207 -0.13522 105 2PX -0.32736 -0.00015 -0.02913 0.00514 106 2PY -0.29720 -0.04109 -0.19271 0.10409 107 2PZ 0.00000 0.00000 0.00000 0.00000 108 3S 1.47582 -9.25008 1.78105 -0.79987 109 3PX 0.81702 -2.92069 -0.70678 0.29810 110 3PY -1.24826 4.89201 -0.71010 0.05555 111 3PZ 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.02151 -0.13222 0.00409 -0.00154 113 2S -0.13355 -1.36570 -0.13347 -0.16715 114 2PX 0.30234 -0.00730 -0.02683 -0.01091 115 2PY -0.30722 0.04389 0.16397 0.15184 116 2PZ 0.00000 0.00000 0.00000 0.00000 117 3S 1.78187 9.28004 -1.54233 -1.36517 118 3PX -0.98682 -3.00415 -0.56590 -0.43157 119 3PY -1.39549 -4.77876 0.71876 0.32003 120 3PZ 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.25980 0.49475 0.07913 0.11547 122 2S 0.39309 1.03689 0.03124 0.09223 123 20 H 1S 0.23113 -0.51213 -0.11515 0.09387 124 2S 0.34795 -1.05504 -0.07053 0.09352 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05186 2 2S -0.01654 0.24117 3 2PX 0.00228 -0.01086 0.38373 4 2PY -0.00140 0.00166 -0.00834 0.37216 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25264 6 3S -0.25341 0.22092 0.00539 -0.02690 0.00000 7 3PX 0.01172 0.03171 0.20352 0.05044 0.00000 8 3PY 0.01080 0.00971 0.04005 0.17716 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22806 10 2 C 1S 0.01780 -0.03919 0.07238 -0.03873 0.00000 11 2S -0.04076 0.05372 -0.12321 0.06456 0.00000 12 2PX -0.07346 0.12633 -0.23965 0.13152 0.00000 13 2PY 0.03035 -0.05396 0.10616 -0.03358 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.19868 15 3S 0.03883 0.04250 -0.10719 0.09972 0.00000 16 3PX -0.00905 0.04568 -0.09449 0.06583 0.00000 17 3PY -0.00484 -0.04409 0.02017 -0.07759 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.17214 19 3 C 1S -0.00355 0.00688 -0.01315 0.00130 0.00000 20 2S 0.00679 -0.01174 0.02554 -0.00159 0.00000 21 2PX 0.01393 -0.02798 0.04858 -0.00579 0.00000 22 2PY 0.00387 -0.00567 0.01173 0.00149 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00147 24 3S -0.00167 -0.02983 0.03518 -0.00356 0.00000 25 3PX 0.00550 -0.03618 0.03544 -0.04015 0.00000 26 3PY -0.01524 0.01721 0.02487 0.03594 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01311 28 4 C 1S -0.00244 0.00435 -0.00499 -0.00490 0.00000 29 2S 0.00436 -0.01019 0.00795 0.00783 0.00000 30 2PX 0.00611 -0.01076 0.00779 0.02166 0.00000 31 2PY 0.00279 -0.00589 0.01951 -0.01105 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07503 33 3S 0.00023 0.00877 0.04204 0.03881 0.00000 34 3PX 0.00528 0.01783 0.00080 0.02598 0.00000 35 3PY -0.00834 0.01274 0.01781 -0.00394 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07920 37 5 C 1S -0.00314 0.00604 -0.00365 -0.01214 0.00000 38 2S 0.00606 -0.00761 0.00861 0.02451 0.00000 39 2PX 0.00780 -0.01510 0.01222 0.02942 0.00000 40 2PY 0.01024 -0.02083 0.00733 0.03694 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00883 42 3S 0.00028 -0.03890 0.00371 0.02837 0.00000 43 3PX 0.00796 -0.00998 0.01683 0.02373 0.00000 44 3PY 0.00846 -0.03762 -0.01045 0.04034 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02482 46 6 C 1S 0.01511 -0.03406 -0.00326 0.07259 0.00000 47 2S -0.03376 0.04445 0.00425 -0.12346 0.00000 48 2PX 0.00208 -0.00469 0.00962 0.00733 0.00000 49 2PY -0.07225 0.12219 0.01707 -0.28271 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12945 51 3S 0.02116 0.04664 0.03165 -0.13244 0.00000 52 3PX -0.00030 -0.02971 -0.03278 0.00953 0.00000 53 3PY -0.00318 0.04277 0.02985 -0.13062 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10618 55 7 H 1S -0.06490 0.10403 0.21366 0.13023 0.00000 56 2S -0.00854 0.02507 0.13984 0.07784 0.00000 57 8 C 1S 0.00179 -0.00504 0.00804 -0.00318 0.00000 58 2S -0.00428 0.00806 -0.01484 0.00763 0.00000 59 2PX -0.00717 0.01367 -0.02647 0.01147 0.00000 60 2PY 0.00189 -0.00512 0.00922 -0.00198 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04174 62 3S -0.00358 0.00461 -0.04685 -0.01174 0.00000 63 3PX 0.00921 -0.00320 -0.01249 -0.01339 0.00000 64 3PY 0.00408 0.00008 0.01286 0.01312 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04674 66 9 C 1S 0.00022 0.00014 0.00080 0.00006 0.00000 67 2S -0.00049 -0.00064 -0.00042 -0.00001 0.00000 68 2PX -0.00077 0.00057 -0.00141 -0.00254 0.00000 69 2PY -0.00097 0.00146 -0.00166 -0.00233 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01016 71 3S 0.00259 0.00954 -0.00196 0.00713 0.00000 72 3PX -0.00350 0.00691 -0.00127 -0.00031 0.00000 73 3PY 0.00178 0.00482 -0.00517 0.00005 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00816 75 10 H 1S -0.00686 0.01355 -0.00084 -0.02990 0.00000 76 2S -0.00513 0.00681 -0.00692 -0.03529 0.00000 77 11 H 1S 0.01103 -0.02081 -0.01851 0.03900 0.00000 78 2S 0.01274 -0.01455 -0.01809 0.05239 0.00000 79 12 C 1S -0.00015 0.00051 -0.00049 -0.00023 0.00000 80 2S 0.00057 -0.00056 0.00053 0.00072 0.00000 81 2PX 0.00048 -0.00069 0.00030 0.00135 0.00000 82 2PY 0.00050 -0.00117 0.00186 -0.00094 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.04319 84 3S -0.00081 -0.00407 0.00471 -0.00626 0.00000 85 3PX -0.00279 0.00053 -0.00139 0.00161 0.00000 86 3PY 0.00235 -0.00457 0.00382 -0.00437 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.05484 88 13 C 1S -0.00088 0.00146 -0.00336 0.00059 0.00000 89 2S 0.00127 -0.00268 0.00469 -0.00090 0.00000 90 2PX 0.00339 -0.00514 0.01092 -0.00385 0.00000 91 2PY 0.00059 -0.00104 0.00367 -0.00095 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.01662 93 3S 0.01029 -0.00776 0.02053 -0.00269 0.00000 94 3PX 0.00670 -0.00669 0.01701 -0.00375 0.00000 95 3PY 0.00471 -0.00647 0.00643 -0.01040 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.01962 97 14 H 1S 0.00065 -0.00100 0.00121 0.00012 0.00000 98 2S 0.00041 0.00099 0.00004 -0.00291 0.00000 99 15 H 1S -0.00028 0.00027 0.00011 -0.00099 0.00000 100 2S -0.00058 0.00015 0.00046 -0.00137 0.00000 101 16 H 1S -0.00159 0.00237 -0.00458 0.00235 0.00000 102 2S -0.00199 0.00377 -0.00654 0.00357 0.00000 103 17 C 1S 0.00183 -0.00426 0.00608 -0.00434 0.00000 104 2S -0.00431 0.00804 -0.01155 0.00774 0.00000 105 2PX -0.00631 0.01231 -0.01781 0.01587 0.00000 106 2PY 0.00252 -0.00308 0.00811 -0.00107 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05521 108 3S -0.00644 0.00987 -0.02322 0.01822 0.00000 109 3PX -0.00383 0.00841 -0.01243 0.02155 0.00000 110 3PY 0.00056 0.00077 0.00468 0.00360 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06244 112 18 C 1S -0.00285 0.00726 -0.00632 0.00988 0.00000 113 2S 0.00569 -0.01301 0.01205 -0.01778 0.00000 114 2PX 0.00793 -0.01761 0.01697 -0.02265 0.00000 115 2PY -0.00966 0.02080 -0.02913 0.02871 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00604 117 3S 0.00749 -0.00689 0.02399 -0.02867 0.00000 118 3PX 0.00710 -0.01278 0.01490 -0.00900 0.00000 119 3PY -0.00196 0.00139 -0.01954 0.01164 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00881 121 19 H 1S 0.00228 -0.00480 0.00406 -0.00714 0.00000 122 2S -0.00136 0.00173 0.00563 0.00119 0.00000 123 20 H 1S 0.00295 -0.00451 0.00872 -0.00620 0.00000 124 2S 0.00391 -0.00646 0.01168 -0.00887 0.00000 6 7 8 9 10 6 3S 0.26463 7 3PX 0.01134 0.14076 8 3PY -0.01320 0.05410 0.10020 9 3PZ 0.00000 0.00000 0.00000 0.20957 10 2 C 1S -0.00121 0.01346 0.00455 0.00000 2.05231 11 2S 0.06220 -0.05694 -0.00592 0.00000 -0.01739 12 2PX 0.12141 -0.11116 0.04853 0.00000 0.00076 13 2PY 0.02048 -0.01013 -0.02707 0.00000 0.00839 14 2PZ 0.00000 0.00000 0.00000 0.17744 0.00000 15 3S 0.03210 -0.04042 0.01683 0.00000 -0.24572 16 3PX 0.02075 -0.02836 0.02458 0.00000 0.01466 17 3PY 0.02298 -0.05123 -0.06026 0.00000 -0.01417 18 3PZ 0.00000 0.00000 0.00000 0.15711 0.00000 19 3 C 1S 0.00327 -0.00730 0.00208 0.00000 0.01639 20 2S -0.02473 0.02472 0.00656 0.00000 -0.03816 21 2PX -0.05516 0.05096 -0.01252 0.00000 -0.06507 22 2PY -0.02185 0.02096 0.00852 0.00000 -0.04131 23 2PZ 0.00000 0.00000 0.00000 -0.01330 0.00000 24 3S -0.04348 0.02554 0.00582 0.00000 0.03957 25 3PX -0.02989 0.01472 -0.03582 0.00000 -0.02363 26 3PY -0.01323 0.04591 0.02298 0.00000 0.00850 27 3PZ 0.00000 0.00000 0.00000 -0.02298 0.00000 28 4 C 1S 0.00025 0.00270 -0.00575 0.00000 -0.00336 29 2S 0.01145 -0.01284 0.00376 0.00000 0.00648 30 2PX -0.04875 0.01004 0.02073 0.00000 0.00393 31 2PY -0.00565 0.00797 -0.00347 0.00000 0.01380 32 2PZ 0.00000 0.00000 0.00000 -0.08363 0.00000 33 3S 0.01873 0.02114 0.01931 0.00000 0.00714 34 3PX -0.01263 0.01363 0.02979 0.00000 0.02315 35 3PY 0.00518 0.02125 -0.00255 0.00000 0.00569 36 3PZ 0.00000 0.00000 0.00000 -0.08370 0.00000 37 5 C 1S 0.00048 -0.00075 -0.01195 0.00000 -0.00258 38 2S -0.03989 0.02373 0.03199 0.00000 0.00484 39 2PX -0.02348 0.02323 0.02712 0.00000 0.00016 40 2PY -0.02330 -0.00710 0.03639 0.00000 0.00725 41 2PZ 0.00000 0.00000 0.00000 -0.02984 0.00000 42 3S -0.05266 0.00889 0.02107 0.00000 -0.00590 43 3PX -0.01140 0.01606 0.02000 0.00000 0.00531 44 3PY -0.02606 -0.02414 0.02015 0.00000 -0.00447 45 3PZ 0.00000 0.00000 0.00000 -0.04235 0.00000 46 6 C 1S 0.02263 -0.00253 0.00617 0.00000 -0.00389 47 2S 0.05109 -0.02729 -0.04684 0.00000 0.00626 48 2PX 0.01097 -0.02906 -0.01937 0.00000 -0.00560 49 2PY 0.15498 -0.01190 -0.13805 0.00000 0.01381 50 2PZ 0.00000 0.00000 0.00000 0.10263 0.00000 51 3S 0.03297 -0.00651 -0.03980 0.00000 0.01845 52 3PX -0.01216 -0.05104 -0.01390 0.00000 -0.00839 53 3PY 0.05146 0.00968 -0.05624 0.00000 0.01657 54 3PZ 0.00000 0.00000 0.00000 0.08339 0.00000 55 7 H 1S 0.09617 0.15508 0.09307 0.00000 0.00998 56 2S 0.02189 0.09308 0.05469 0.00000 0.00957 57 8 C 1S 0.00409 -0.00099 -0.01154 0.00000 -0.00477 58 2S 0.00630 -0.00702 0.01567 0.00000 0.00983 59 2PX 0.02303 -0.02157 0.02906 0.00000 0.01414 60 2PY 0.00887 -0.00256 0.01100 0.00000 0.00238 61 2PZ 0.00000 0.00000 0.00000 -0.04941 0.00000 62 3S 0.01396 -0.03569 -0.00077 0.00000 -0.00791 63 3PX 0.00943 -0.02183 0.00377 0.00000 0.00054 64 3PY 0.00299 0.00537 0.02449 0.00000 0.01865 65 3PZ 0.00000 0.00000 0.00000 -0.05162 0.00000 66 9 C 1S -0.01875 0.00808 0.00334 0.00000 0.00119 67 2S 0.02212 -0.00831 -0.00338 0.00000 -0.00448 68 2PX 0.02741 -0.00631 -0.01044 0.00000 -0.00578 69 2PY 0.01131 -0.00514 0.00596 0.00000 -0.00463 70 2PZ 0.00000 0.00000 0.00000 -0.00143 0.00000 71 3S 0.02183 -0.00001 0.00963 0.00000 0.01096 72 3PX 0.01015 0.00501 -0.00228 0.00000 -0.00104 73 3PY 0.00399 -0.00276 0.00931 0.00000 0.00766 74 3PZ 0.00000 0.00000 0.00000 0.00160 0.00000 75 10 H 1S 0.00166 0.01533 -0.01720 0.00000 -0.00131 76 2S 0.00757 -0.00063 -0.02401 0.00000 -0.00253 77 11 H 1S -0.02292 -0.03739 0.01075 0.00000 -0.00711 78 2S -0.02162 -0.01862 0.01903 0.00000 -0.00515 79 12 C 1S -0.00062 0.00206 -0.00257 0.00000 0.00036 80 2S -0.00299 -0.00002 0.00786 0.00000 -0.00045 81 2PX -0.00254 -0.00101 0.00693 0.00000 -0.00158 82 2PY 0.00211 0.00144 0.00175 0.00000 0.00025 83 2PZ 0.00000 0.00000 0.00000 0.05450 0.00000 84 3S -0.00648 0.00179 0.00102 0.00000 -0.01436 85 3PX -0.00183 -0.00039 0.00123 0.00000 -0.00355 86 3PY 0.00222 -0.00179 -0.00156 0.00000 -0.00347 87 3PZ 0.00000 0.00000 0.00000 0.06597 0.00000 88 13 C 1S 0.00978 -0.00605 0.00608 0.00000 0.00170 89 2S -0.00612 0.00544 -0.00814 0.00000 -0.00496 90 2PX -0.02069 0.01659 -0.00912 0.00000 -0.00806 91 2PY -0.00183 0.00261 -0.01165 0.00000 -0.00290 92 2PZ 0.00000 0.00000 0.00000 0.01968 0.00000 93 3S -0.01284 0.01248 -0.00447 0.00000 0.00480 94 3PX -0.01340 0.01276 -0.00093 0.00000 0.00120 95 3PY -0.00236 -0.00070 -0.01285 0.00000 -0.01227 96 3PZ 0.00000 0.00000 0.00000 0.02204 0.00000 97 14 H 1S 0.00307 -0.00053 -0.00549 0.00000 0.00364 98 2S 0.00010 -0.00005 -0.00322 0.00000 0.00713 99 15 H 1S -0.00028 0.00082 -0.00234 0.00000 -0.00073 100 2S 0.00090 0.00106 -0.00469 0.00000 -0.00156 101 16 H 1S 0.00826 -0.00672 -0.00226 0.00000 0.00287 102 2S 0.00785 -0.00699 0.00247 0.00000 0.00620 103 17 C 1S -0.00284 0.00035 -0.00176 0.00000 -0.00505 104 2S 0.00269 -0.00056 0.00996 0.00000 0.00868 105 2PX 0.01006 -0.00045 -0.00471 0.00000 0.01037 106 2PY -0.02811 0.01917 -0.01274 0.00000 -0.01029 107 2PZ 0.00000 0.00000 0.00000 -0.06312 0.00000 108 3S -0.00139 -0.00022 0.01623 0.00000 0.01434 109 3PX 0.00017 0.00436 0.00948 0.00000 0.01388 110 3PY -0.01283 0.00975 -0.00382 0.00000 -0.00764 111 3PZ 0.00000 0.00000 0.00000 -0.06906 0.00000 112 18 C 1S -0.02344 0.01783 0.01237 0.00000 0.01219 113 2S 0.03001 -0.02512 -0.02189 0.00000 -0.02511 114 2PX 0.01493 -0.02229 -0.00639 0.00000 -0.02170 115 2PY -0.02598 0.02385 0.04315 0.00000 0.05736 116 2PZ 0.00000 0.00000 0.00000 -0.00368 0.00000 117 3S 0.03486 -0.01856 -0.02727 0.00000 0.00884 118 3PX 0.00434 -0.00773 0.00425 0.00000 0.00133 119 3PY -0.01395 0.00303 0.01844 0.00000 0.00808 120 3PZ 0.00000 0.00000 0.00000 -0.01542 0.00000 121 19 H 1S 0.00582 -0.00582 0.00895 0.00000 0.00952 122 2S -0.00045 0.00547 0.01216 0.00000 0.00947 123 20 H 1S -0.01635 0.00880 -0.00256 0.00000 -0.00759 124 2S -0.01134 0.00617 -0.00475 0.00000 -0.00620 11 12 13 14 15 11 2S 0.24488 12 2PX -0.00535 0.40630 13 2PY -0.02399 0.00078 0.34644 14 2PZ 0.00000 0.00000 0.00000 0.26826 15 3S 0.20937 0.01644 0.00511 0.00000 0.24839 16 3PX -0.00643 0.14176 -0.05215 0.00000 -0.01236 17 3PY 0.04195 -0.02353 0.23259 0.00000 0.04179 18 3PZ 0.00000 0.00000 0.00000 0.23050 0.00000 19 3 C 1S -0.03772 0.06372 0.04271 0.00000 0.02218 20 2S 0.05241 -0.10693 -0.07180 0.00000 0.03350 21 2PX 0.11524 -0.21349 -0.15624 0.00000 0.10065 22 2PY 0.07064 -0.13177 -0.07149 0.00000 0.05179 23 2PZ 0.00000 0.00000 0.00000 0.12950 0.00000 24 3S 0.02937 -0.10973 -0.08433 0.00000 -0.00445 25 3PX 0.07855 -0.15434 -0.04372 0.00000 0.04372 26 3PY 0.00643 -0.06051 -0.10423 0.00000 -0.02325 27 3PZ 0.00000 0.00000 0.00000 0.10015 0.00000 28 4 C 1S 0.00674 -0.00831 -0.00901 0.00000 -0.00025 29 2S -0.01119 0.01623 0.01993 0.00000 -0.01145 30 2PX -0.00986 0.01373 0.01242 0.00000 0.00945 31 2PY -0.02748 0.02705 0.03290 0.00000 -0.02302 32 2PZ 0.00000 0.00000 0.00000 -0.00534 0.00000 33 3S -0.03020 0.01303 -0.00658 0.00000 -0.03736 34 3PX -0.04510 0.05795 -0.01513 0.00000 -0.01017 35 3PY -0.01825 0.00822 -0.00144 0.00000 -0.02212 36 3PZ 0.00000 0.00000 0.00000 -0.01502 0.00000 37 5 C 1S 0.00445 -0.00008 -0.00763 0.00000 -0.00044 38 2S -0.01186 0.00113 0.01378 0.00000 0.01766 39 2PX 0.00069 -0.02644 -0.00617 0.00000 -0.01439 40 2PY -0.01296 0.00061 0.02358 0.00000 -0.04870 41 2PZ 0.00000 0.00000 0.00000 -0.09815 0.00000 42 3S 0.01840 -0.02302 0.05496 0.00000 0.03969 43 3PX -0.00789 -0.00936 0.00115 0.00000 -0.00487 44 3PY 0.01596 -0.00510 0.02674 0.00000 -0.01320 45 3PZ 0.00000 0.00000 0.00000 -0.11178 0.00000 46 6 C 1S 0.00695 0.00831 -0.00864 0.00000 0.00222 47 2S -0.01017 -0.01564 0.01914 0.00000 -0.04452 48 2PX 0.01157 0.01331 -0.00889 0.00000 0.01645 49 2PY -0.02698 -0.03063 0.02717 0.00000 -0.04902 50 2PZ 0.00000 0.00000 0.00000 -0.01326 0.00000 51 3S -0.04691 -0.02351 0.01118 0.00000 -0.06958 52 3PX 0.02396 0.02292 0.01759 0.00000 0.02088 53 3PY -0.03332 -0.02704 0.02646 0.00000 -0.02970 54 3PZ 0.00000 0.00000 0.00000 -0.03480 0.00000 55 7 H 1S -0.02017 -0.04394 0.00312 0.00000 -0.00940 56 2S -0.01336 -0.06288 0.00916 0.00000 -0.00809 57 8 C 1S 0.00966 -0.01480 0.00287 0.00000 -0.00451 58 2S -0.02007 0.03035 -0.00554 0.00000 -0.00516 59 2PX -0.02894 0.04793 0.00649 0.00000 -0.03990 60 2PY -0.00478 -0.00942 -0.02982 0.00000 0.01933 61 2PZ 0.00000 0.00000 0.00000 -0.01500 0.00000 62 3S 0.00051 0.04602 0.01554 0.00000 0.01350 63 3PX -0.00283 0.01904 0.04449 0.00000 0.00602 64 3PY -0.02429 0.01586 -0.01569 0.00000 0.01288 65 3PZ 0.00000 0.00000 0.00000 -0.03556 0.00000 66 9 C 1S -0.00463 0.00604 0.00602 0.00000 0.01212 67 2S 0.00771 -0.01290 -0.01003 0.00000 -0.01011 68 2PX 0.01323 -0.02206 -0.01793 0.00000 -0.01085 69 2PY 0.00756 -0.01453 -0.01151 0.00000 0.03456 70 2PZ 0.00000 0.00000 0.00000 0.01610 0.00000 71 3S -0.01063 0.00218 -0.03370 0.00000 -0.01858 72 3PX 0.00321 -0.01114 -0.02728 0.00000 -0.00456 73 3PY -0.00566 0.00530 -0.00989 0.00000 0.02064 74 3PZ 0.00000 0.00000 0.00000 0.01768 0.00000 75 10 H 1S 0.00123 -0.00223 -0.00491 0.00000 0.03808 76 2S 0.00561 -0.00341 0.00028 0.00000 0.02243 77 11 H 1S 0.01449 0.02503 -0.01375 0.00000 0.00723 78 2S 0.00995 0.02738 -0.02590 0.00000 0.01146 79 12 C 1S -0.00082 0.00144 0.00198 0.00000 0.00033 80 2S -0.00013 -0.00178 -0.00380 0.00000 0.02132 81 2PX 0.00105 -0.00335 -0.00389 0.00000 0.01747 82 2PY -0.00108 -0.00214 -0.00388 0.00000 0.00332 83 2PZ 0.00000 0.00000 0.00000 0.00384 0.00000 84 3S 0.01455 -0.02483 -0.00841 0.00000 0.02920 85 3PX 0.00224 -0.00102 -0.00333 0.00000 0.00088 86 3PY 0.00344 -0.00799 0.00595 0.00000 0.00190 87 3PZ 0.00000 0.00000 0.00000 0.01503 0.00000 88 13 C 1S -0.00423 0.00729 0.00169 0.00000 -0.00088 89 2S 0.00791 -0.01316 -0.00452 0.00000 -0.00010 90 2PX 0.01483 -0.02749 -0.00835 0.00000 0.04119 91 2PY 0.00713 -0.01090 -0.00152 0.00000 -0.01523 92 2PZ 0.00000 0.00000 0.00000 -0.03682 0.00000 93 3S 0.00409 -0.02437 0.00580 0.00000 0.00556 94 3PX 0.00616 -0.02358 0.00229 0.00000 0.03145 95 3PY 0.01625 -0.02609 0.00911 0.00000 -0.00042 96 3PZ 0.00000 0.00000 0.00000 -0.04394 0.00000 97 14 H 1S -0.00510 0.00888 0.00749 0.00000 -0.02948 98 2S -0.01006 0.01657 0.01314 0.00000 -0.01805 99 15 H 1S 0.00197 -0.00202 0.00044 0.00000 0.00135 100 2S 0.00333 -0.00386 0.00122 0.00000 -0.00349 101 16 H 1S -0.00381 0.00994 0.00526 0.00000 -0.03104 102 2S -0.00797 0.01791 0.00827 0.00000 -0.02075 103 17 C 1S 0.00885 -0.01153 0.00920 0.00000 -0.00330 104 2S -0.01503 0.02295 -0.01626 0.00000 -0.02058 105 2PX -0.01579 0.01376 -0.04165 0.00000 -0.08299 106 2PY 0.02071 -0.02889 -0.00007 0.00000 0.00712 107 2PZ 0.00000 0.00000 0.00000 -0.02316 0.00000 108 3S -0.03539 0.04475 -0.05351 0.00000 -0.03719 109 3PX -0.02485 0.01962 -0.05269 0.00000 -0.05141 110 3PY 0.01900 -0.01124 0.02146 0.00000 0.01790 111 3PZ 0.00000 0.00000 0.00000 -0.04023 0.00000 112 18 C 1S -0.02597 0.00939 -0.06039 0.00000 0.02883 113 2S 0.03538 -0.01629 0.10097 0.00000 0.00922 114 2PX 0.03319 -0.00789 0.09779 0.00000 0.08470 115 2PY -0.09419 0.04003 -0.24246 0.00000 -0.10497 116 2PZ 0.00000 0.00000 0.00000 0.05452 0.00000 117 3S 0.02217 -0.00759 0.12134 0.00000 -0.01265 118 3PX -0.00658 0.00190 0.03678 0.00000 0.02285 119 3PY -0.03358 0.00627 -0.12353 0.00000 -0.03825 120 3PZ 0.00000 0.00000 0.00000 0.03341 0.00000 121 19 H 1S -0.01802 -0.00319 -0.04320 0.00000 -0.01738 122 2S -0.01375 -0.00751 -0.05196 0.00000 -0.00955 123 20 H 1S 0.01342 -0.01334 0.02448 0.00000 0.03003 124 2S 0.01044 -0.01806 0.02402 0.00000 0.02082 16 17 18 19 20 16 3PX 0.08155 17 3PY -0.05219 0.19860 18 3PZ 0.00000 0.00000 0.20210 19 3 C 1S 0.00249 -0.00187 0.00000 2.05370 20 2S -0.02643 -0.02987 0.00000 -0.01674 0.24788 21 2PX -0.06968 -0.06186 0.00000 -0.00029 0.00099 22 2PY -0.02470 -0.05574 0.00000 -0.00090 0.00301 23 2PZ 0.00000 0.00000 0.09471 0.00000 0.00000 24 3S -0.01585 -0.03817 0.00000 -0.27542 0.21877 25 3PX -0.05180 0.02027 0.00000 -0.00003 -0.00073 26 3PY 0.02940 -0.09484 0.00000 0.00733 0.00540 27 3PZ 0.00000 0.00000 0.07414 0.00000 0.00000 28 4 C 1S 0.00821 -0.00881 0.00000 0.01686 -0.03858 29 2S -0.01498 0.02781 0.00000 -0.03943 0.05242 30 2PX 0.02209 -0.02487 0.00000 -0.00075 0.00128 31 2PY 0.00042 0.03432 0.00000 -0.08049 0.13362 32 2PZ 0.00000 0.00000 -0.01931 0.00000 0.00000 33 3S 0.00894 -0.00990 0.00000 0.02960 0.03747 34 3PX 0.02590 -0.05485 0.00000 -0.00031 0.00166 35 3PY 0.01530 -0.00651 0.00000 0.00522 0.04699 36 3PZ 0.00000 0.00000 -0.02306 0.00000 0.00000 37 5 C 1S 0.00915 -0.00098 0.00000 -0.00358 0.00688 38 2S -0.00209 -0.01968 0.00000 0.00688 -0.01190 39 2PX -0.01473 0.00585 0.00000 -0.00898 0.01684 40 2PY -0.00310 0.01590 0.00000 0.00992 -0.01953 41 2PZ 0.00000 0.00000 -0.10445 0.00000 0.00000 42 3S -0.01343 0.02324 0.00000 0.00703 -0.02217 43 3PX -0.01324 0.00051 0.00000 -0.00914 0.00849 44 3PY -0.00573 0.03233 0.00000 0.00373 -0.02119 45 3PZ 0.00000 0.00000 -0.11424 0.00000 0.00000 46 6 C 1S 0.00177 -0.01040 0.00000 -0.00310 0.00540 47 2S -0.01494 0.04227 0.00000 0.00488 -0.01195 48 2PX 0.01794 0.00603 0.00000 -0.00690 0.01215 49 2PY -0.02958 0.04738 0.00000 0.00417 -0.00774 50 2PZ 0.00000 0.00000 -0.02472 0.00000 0.00000 51 3S -0.01111 0.02176 0.00000 0.01435 -0.00499 52 3PX 0.00896 0.03091 0.00000 -0.00440 -0.00296 53 3PY -0.02308 0.02114 0.00000 0.00189 0.00056 54 3PZ 0.00000 0.00000 -0.04216 0.00000 0.00000 55 7 H 1S -0.01200 -0.04968 0.00000 -0.00709 0.01325 56 2S -0.02173 -0.02063 0.00000 -0.00710 0.01114 57 8 C 1S -0.00085 0.01713 0.00000 0.01650 -0.03834 58 2S 0.00218 -0.02145 0.00000 -0.03792 0.05270 59 2PX 0.01288 -0.02075 0.00000 -0.06188 0.10354 60 2PY -0.05177 -0.01289 0.00000 0.04491 -0.07515 61 2PZ 0.00000 0.00000 -0.03564 0.00000 0.00000 62 3S -0.00674 0.01709 0.00000 0.02132 0.03225 63 3PX -0.01538 0.02901 0.00000 -0.00298 0.02668 64 3PY -0.03310 -0.02234 0.00000 -0.00298 -0.02666 65 3PZ 0.00000 0.00000 -0.04921 0.00000 0.00000 66 9 C 1S 0.00935 -0.01376 0.00000 -0.00353 0.00681 67 2S -0.01538 0.01376 0.00000 0.00680 -0.01182 68 2PX -0.01449 0.01152 0.00000 0.00902 -0.01690 69 2PY -0.03239 -0.00882 0.00000 0.00973 -0.01922 70 2PZ 0.00000 0.00000 0.01773 0.00000 0.00000 71 3S -0.01185 -0.01690 0.00000 0.00694 -0.01995 72 3PX -0.00106 -0.01577 0.00000 0.00851 -0.00774 73 3PY -0.01664 -0.01679 0.00000 0.00352 -0.02009 74 3PZ 0.00000 0.00000 0.02151 0.00000 0.00000 75 10 H 1S -0.00230 -0.01382 0.00000 -0.00710 0.01284 76 2S -0.00457 0.00438 0.00000 -0.00800 0.01205 77 11 H 1S 0.02031 0.00346 0.00000 -0.00161 0.00202 78 2S 0.02154 -0.01734 0.00000 -0.00151 0.00457 79 12 C 1S 0.00511 0.00143 0.00000 -0.00291 0.00510 80 2S -0.01545 -0.01158 0.00000 0.00443 -0.01102 81 2PX -0.01275 -0.00858 0.00000 0.00684 -0.01205 82 2PY -0.00926 -0.00617 0.00000 0.00328 -0.00590 83 2PZ 0.00000 0.00000 0.00783 0.00000 0.00000 84 3S -0.01941 -0.00758 0.00000 0.01402 -0.00610 85 3PX 0.00310 -0.00388 0.00000 0.00456 0.00209 86 3PY -0.01103 0.00950 0.00000 0.00165 0.00084 87 3PZ 0.00000 0.00000 0.02000 0.00000 0.00000 88 13 C 1S -0.01080 0.00225 0.00000 -0.00342 0.00642 89 2S 0.00577 0.00291 0.00000 0.00659 -0.01093 90 2PX -0.00809 -0.00983 0.00000 0.01295 -0.02525 91 2PY 0.01544 0.01500 0.00000 0.00135 -0.00166 92 2PZ 0.00000 0.00000 -0.04169 0.00000 0.00000 93 3S -0.00529 0.00398 0.00000 0.00322 -0.02222 94 3PX -0.01906 -0.00402 0.00000 0.00701 -0.02310 95 3PY -0.00113 0.02322 0.00000 0.00305 0.00482 96 3PZ 0.00000 0.00000 -0.04636 0.00000 0.00000 97 14 H 1S 0.01452 0.01483 0.00000 -0.00718 0.01300 98 2S 0.01172 0.00988 0.00000 -0.00819 0.01251 99 15 H 1S 0.00161 0.00189 0.00000 -0.00152 0.00180 100 2S 0.00469 0.00536 0.00000 -0.00137 0.00422 101 16 H 1S 0.01710 0.01219 0.00000 -0.00677 0.01269 102 2S 0.01216 0.00647 0.00000 -0.00687 0.01074 103 17 C 1S -0.00034 0.01276 0.00000 -0.00481 0.00826 104 2S 0.01074 -0.03456 0.00000 0.00779 -0.01525 105 2PX 0.05264 -0.05178 0.00000 0.00325 -0.00758 106 2PY 0.03423 0.00317 0.00000 -0.01386 0.02631 107 2PZ 0.00000 0.00000 -0.03495 0.00000 0.00000 108 3S 0.02090 -0.06290 0.00000 0.01799 -0.02730 109 3PX 0.03190 -0.05428 0.00000 -0.00115 -0.00288 110 3PY 0.01848 0.01402 0.00000 -0.01055 0.01916 111 3PZ 0.00000 0.00000 -0.04806 0.00000 0.00000 112 18 C 1S 0.01584 -0.03144 0.00000 -0.00477 0.00825 113 2S -0.03589 0.07565 0.00000 0.00785 -0.01546 114 2PX -0.07429 0.10248 0.00000 -0.00368 0.00834 115 2PY 0.03327 -0.19461 0.00000 -0.01359 0.02596 116 2PZ 0.00000 0.00000 0.03898 0.00000 0.00000 117 3S -0.02747 0.08309 0.00000 0.01685 -0.02476 118 3PX -0.04155 0.03411 0.00000 0.00085 0.00329 119 3PY 0.00069 -0.08941 0.00000 -0.00954 0.01707 120 3PZ 0.00000 0.00000 0.02285 0.00000 0.00000 121 19 H 1S -0.03698 -0.02673 0.00000 -0.00647 0.01225 122 2S -0.01987 -0.03541 0.00000 -0.00715 0.01319 123 20 H 1S 0.00067 0.01675 0.00000 -0.00652 0.01226 124 2S -0.00373 0.01998 0.00000 -0.00695 0.01268 21 22 23 24 25 21 2PX 0.39220 22 2PY 0.00036 0.39853 23 2PZ 0.00000 0.00000 0.28918 24 3S -0.00138 0.00259 0.00000 0.25535 25 3PX 0.21728 -0.00293 0.00000 -0.00144 0.17093 26 3PY -0.00234 0.21800 0.00000 0.01632 -0.00153 27 3PZ 0.00000 0.00000 0.24825 0.00000 0.00000 28 4 C 1S 0.00085 0.07639 0.00000 0.03291 -0.00044 29 2S -0.00145 -0.13213 0.00000 0.04286 0.00058 30 2PX 0.01649 -0.00252 0.00000 -0.00049 -0.05760 31 2PY -0.00396 -0.29879 0.00000 0.13217 -0.00111 32 2PZ 0.00000 0.00000 0.15422 0.00000 0.00000 33 3S -0.00243 -0.09374 0.00000 0.01868 0.00056 34 3PX -0.04522 0.00015 0.00000 0.00036 -0.10134 35 3PY -0.00254 -0.10133 0.00000 0.03785 0.00051 36 3PZ 0.00000 0.00000 0.12470 0.00000 0.00000 37 5 C 1S 0.00436 -0.01304 0.00000 -0.00626 0.02099 38 2S -0.01064 0.02563 0.00000 -0.02720 -0.04216 39 2PX 0.01254 -0.02987 0.00000 0.02012 0.05738 40 2PY -0.00956 0.03287 0.00000 -0.02297 0.01772 41 2PZ 0.00000 0.00000 -0.01636 0.00000 0.00000 42 3S -0.00327 0.04385 0.00000 -0.03403 -0.01387 43 3PX 0.01024 -0.03155 0.00000 0.00813 0.01666 44 3PY 0.00753 0.02925 0.00000 -0.01647 0.03603 45 3PZ 0.00000 0.00000 -0.03385 0.00000 0.00000 46 6 C 1S 0.00787 -0.00339 0.00000 0.00183 0.00243 47 2S -0.01579 0.00714 0.00000 0.00149 0.02456 48 2PX 0.01268 -0.02048 0.00000 0.04551 -0.00797 49 2PY -0.02578 -0.01572 0.00000 -0.02631 -0.00947 50 2PZ 0.00000 0.00000 -0.07747 0.00000 0.00000 51 3S -0.04078 0.02015 0.00000 0.01152 0.00174 52 3PX 0.00024 -0.01328 0.00000 0.01717 0.00082 53 3PY -0.01958 -0.01522 0.00000 -0.01101 -0.01764 54 3PZ 0.00000 0.00000 -0.08604 0.00000 0.00000 55 7 H 1S 0.03100 0.01261 0.00000 0.00923 -0.00020 56 2S 0.04126 0.01239 0.00000 0.01103 0.02020 57 8 C 1S 0.06456 -0.04280 0.00000 0.03956 0.02092 58 2S -0.11512 0.07379 0.00000 0.02934 -0.07488 59 2PX -0.20241 0.13466 0.00000 0.10392 -0.15774 60 2PY 0.16130 -0.07962 0.00000 -0.09572 0.04795 61 2PZ 0.00000 0.00000 0.13968 0.00000 0.00000 62 3S -0.09445 0.04898 0.00000 -0.00786 -0.03830 63 3PX -0.06586 0.02364 0.00000 0.01583 -0.05710 64 3PY 0.05854 -0.05321 0.00000 -0.03840 -0.02053 65 3PZ 0.00000 0.00000 0.10597 0.00000 0.00000 66 9 C 1S -0.00460 -0.01274 0.00000 -0.00773 -0.02157 67 2S 0.01115 0.02502 0.00000 -0.02440 0.04221 68 2PX 0.01321 0.03012 0.00000 -0.01977 0.05942 69 2PY 0.01009 0.03199 0.00000 -0.02147 -0.01814 70 2PZ 0.00000 0.00000 -0.01516 0.00000 0.00000 71 3S 0.00438 0.04424 0.00000 -0.03118 0.01395 72 3PX 0.00988 0.03026 0.00000 -0.00753 0.01800 73 3PY -0.00610 0.02843 0.00000 -0.01627 -0.03568 74 3PZ 0.00000 0.00000 -0.03431 0.00000 0.00000 75 10 H 1S 0.00371 -0.02934 0.00000 0.00642 -0.02892 76 2S 0.01098 -0.04103 0.00000 0.00945 -0.00327 77 11 H 1S 0.00543 -0.00176 0.00000 0.03417 0.00502 78 2S 0.00721 -0.00112 0.00000 0.02327 -0.00629 79 12 C 1S -0.00734 -0.00334 0.00000 0.00085 -0.00053 80 2S 0.01454 0.00638 0.00000 0.00227 -0.02706 81 2PX 0.01328 0.01962 0.00000 -0.04338 -0.00913 82 2PY 0.02219 -0.01596 0.00000 -0.02550 0.00876 83 2PZ 0.00000 0.00000 -0.08001 0.00000 0.00000 84 3S 0.03966 0.01882 0.00000 0.01043 -0.00770 85 3PX 0.00078 0.01424 0.00000 -0.01643 -0.00076 86 3PY 0.01752 -0.01561 0.00000 -0.01037 0.01576 87 3PZ 0.00000 0.00000 -0.09041 0.00000 0.00000 88 13 C 1S -0.01341 0.00422 0.00000 -0.00162 -0.00998 89 2S 0.02644 -0.00662 0.00000 -0.02782 0.04096 90 2PX 0.04826 -0.01337 0.00000 -0.03142 0.04111 91 2PY 0.00515 0.00139 0.00000 -0.00181 0.04405 92 2PZ 0.00000 0.00000 -0.00024 0.00000 0.00000 93 3S 0.05285 -0.02159 0.00000 -0.04093 0.03724 94 3PX 0.04928 -0.02121 0.00000 -0.02322 0.01808 95 3PY 0.01530 0.00636 0.00000 0.00537 0.03726 96 3PZ 0.00000 0.00000 -0.01312 0.00000 0.00000 97 14 H 1S -0.00477 -0.02913 0.00000 0.00733 0.02829 98 2S -0.01253 -0.04080 0.00000 0.01000 0.00260 99 15 H 1S -0.00486 -0.00196 0.00000 0.03328 -0.00476 100 2S -0.00646 -0.00150 0.00000 0.02307 0.00712 101 16 H 1S -0.02939 0.01300 0.00000 0.00823 0.00231 102 2S -0.03929 0.01295 0.00000 0.01025 -0.01919 103 17 C 1S -0.00454 0.01364 0.00000 0.00867 0.01486 104 2S 0.00643 -0.02588 0.00000 -0.03191 -0.01860 105 2PX -0.01668 -0.00900 0.00000 -0.00503 0.00255 106 2PY -0.02667 0.03860 0.00000 0.05932 0.02153 107 2PZ 0.00000 0.00000 -0.04574 0.00000 0.00000 108 3S 0.02184 -0.05454 0.00000 -0.04006 -0.01499 109 3PX -0.01297 0.00589 0.00000 0.00019 -0.01169 110 3PY -0.03266 0.02982 0.00000 0.03273 -0.00318 111 3PZ 0.00000 0.00000 -0.06465 0.00000 0.00000 112 18 C 1S 0.00491 0.01353 0.00000 0.00701 -0.01621 113 2S -0.00746 -0.02582 0.00000 -0.02921 0.01976 114 2PX -0.01536 0.01049 0.00000 0.00813 -0.00043 115 2PY 0.02792 0.03751 0.00000 0.05359 -0.02356 116 2PZ 0.00000 0.00000 -0.04997 0.00000 0.00000 117 3S -0.02167 -0.05352 0.00000 -0.03233 0.01722 118 3PX -0.01154 -0.00342 0.00000 0.00003 -0.01313 119 3PY 0.03280 0.02799 0.00000 0.02710 0.00183 120 3PZ 0.00000 0.00000 -0.06961 0.00000 0.00000 121 19 H 1S 0.01631 0.01799 0.00000 0.01844 0.00171 122 2S 0.01992 0.02716 0.00000 0.01898 0.00044 123 20 H 1S -0.01595 0.01850 0.00000 0.01969 -0.00325 124 2S -0.01891 0.02755 0.00000 0.01982 -0.00141 26 27 28 29 30 26 3PY 0.19000 27 3PZ 0.00000 0.21734 28 4 C 1S 0.01774 0.00000 2.05163 29 2S -0.08366 0.00000 -0.01640 0.24665 30 2PX 0.00088 0.00000 -0.00030 0.00096 0.37993 31 2PY -0.16945 0.00000 -0.00238 0.00921 -0.00015 32 2PZ 0.00000 0.12629 0.00000 0.00000 0.00000 33 3S -0.01231 0.00000 -0.24788 0.19874 -0.00055 34 3PX 0.00076 0.00000 0.00002 -0.00108 0.22489 35 3PY -0.03135 0.00000 0.00602 -0.04017 0.00122 36 3PZ 0.00000 0.10511 0.00000 0.00000 0.00000 37 5 C 1S 0.00707 0.00000 0.01544 -0.03559 -0.06355 38 2S 0.00949 0.00000 -0.03432 0.04817 0.10969 39 2PX -0.02272 0.00000 0.06624 -0.11183 -0.22035 40 2PY 0.00666 0.00000 -0.03308 0.05685 0.11672 41 2PZ 0.00000 -0.02551 0.00000 0.00000 0.00000 42 3S 0.01133 0.00000 0.01408 0.03362 0.08051 43 3PX -0.02637 0.00000 0.00043 -0.01787 -0.08155 44 3PY 0.00215 0.00000 -0.00800 0.03985 0.03759 45 3PZ 0.00000 -0.03837 0.00000 0.00000 0.00000 46 6 C 1S 0.00359 0.00000 -0.00349 0.00637 0.01244 47 2S -0.01994 0.00000 0.00621 -0.00920 -0.02565 48 2PX -0.00377 0.00000 -0.01350 0.02543 0.04628 49 2PY -0.02053 0.00000 -0.00243 0.00445 0.01211 50 2PZ 0.00000 -0.08234 0.00000 0.00000 0.00000 51 3S -0.00478 0.00000 0.00983 -0.03454 -0.02982 52 3PX -0.01958 0.00000 -0.01402 0.03468 0.04029 53 3PY -0.01922 0.00000 -0.00312 0.00011 0.01617 54 3PZ 0.00000 -0.08727 0.00000 0.00000 0.00000 55 7 H 1S 0.04343 0.00000 -0.00097 0.00013 0.00170 56 2S 0.02391 0.00000 -0.00102 0.00281 -0.00236 57 8 C 1S 0.00311 0.00000 -0.00329 0.00651 -0.00373 58 2S 0.01501 0.00000 0.00676 -0.01135 0.00938 59 2PX 0.05362 0.00000 0.00796 -0.01528 0.01264 60 2PY -0.11637 0.00000 -0.00913 0.02036 -0.01208 61 2PZ 0.00000 0.11387 0.00000 0.00000 0.00000 62 3S -0.02231 0.00000 -0.00185 -0.00754 -0.00796 63 3PX -0.03284 0.00000 -0.00883 0.01648 0.02124 64 3PY -0.09240 0.00000 -0.00817 0.02606 0.02312 65 3PZ 0.00000 0.08853 0.00000 0.00000 0.00000 66 9 C 1S 0.00923 0.00000 0.01555 -0.03575 0.06464 67 2S 0.00608 0.00000 -0.03459 0.04871 -0.11235 68 2PX 0.02272 0.00000 -0.06620 0.11133 -0.22112 69 2PY 0.00257 0.00000 -0.03267 0.05607 -0.11640 70 2PZ 0.00000 -0.02742 0.00000 0.00000 0.00000 71 3S 0.00838 0.00000 0.01442 0.03069 -0.07915 72 3PX 0.02522 0.00000 -0.00076 0.01856 -0.08076 73 3PY -0.00022 0.00000 -0.00725 0.03726 -0.03549 74 3PZ 0.00000 -0.04218 0.00000 0.00000 0.00000 75 10 H 1S -0.01347 0.00000 0.01002 -0.01936 -0.02824 76 2S -0.02463 0.00000 0.01039 -0.01477 -0.04013 77 11 H 1S -0.00360 0.00000 -0.00720 0.01377 0.02807 78 2S 0.00553 0.00000 -0.00586 0.00986 0.03643 79 12 C 1S 0.00510 0.00000 -0.00339 0.00599 -0.01212 80 2S -0.02174 0.00000 0.00591 -0.00831 0.02448 81 2PX 0.00132 0.00000 0.01313 -0.02470 0.04589 82 2PY -0.01881 0.00000 -0.00297 0.00528 -0.01325 83 2PZ 0.00000 -0.08660 0.00000 0.00000 0.00000 84 3S -0.01020 0.00000 0.00955 -0.03201 0.03060 85 3PX 0.01767 0.00000 0.01356 -0.03334 0.03932 86 3PY -0.01946 0.00000 -0.00402 0.00186 -0.01940 87 3PZ 0.00000 -0.09386 0.00000 0.00000 0.00000 88 13 C 1S -0.01877 0.00000 -0.00224 0.00414 -0.00558 89 2S 0.02228 0.00000 0.00399 -0.00963 0.00954 90 2PX -0.01369 0.00000 0.00483 -0.00793 0.00697 91 2PY 0.03868 0.00000 -0.00425 0.00642 -0.01928 92 2PZ 0.00000 -0.01189 0.00000 0.00000 0.00000 93 3S -0.00249 0.00000 0.00056 0.00975 0.04517 94 3PX -0.03761 0.00000 -0.00263 0.01202 0.00864 95 3PY 0.02187 0.00000 -0.00520 0.00284 -0.01934 96 3PZ 0.00000 -0.02031 0.00000 0.00000 0.00000 97 14 H 1S -0.01230 0.00000 0.01021 -0.01966 0.02917 98 2S -0.02302 0.00000 0.01083 -0.01566 0.04189 99 15 H 1S -0.00330 0.00000 -0.00683 0.01311 -0.02708 100 2S 0.00616 0.00000 -0.00545 0.00906 -0.03490 101 16 H 1S 0.04066 0.00000 -0.00090 0.00002 -0.00120 102 2S 0.02152 0.00000 -0.00098 0.00274 0.00272 103 17 C 1S 0.03052 0.00000 0.00148 -0.00450 0.00077 104 2S -0.03220 0.00000 -0.00372 0.00675 0.00124 105 2PX 0.09388 0.00000 0.00012 -0.00404 0.00204 106 2PY 0.07368 0.00000 0.00655 -0.01359 0.00210 107 2PZ 0.00000 -0.05581 0.00000 0.00000 0.00000 108 3S -0.03900 0.00000 -0.00293 0.00537 -0.02063 109 3PX 0.05680 0.00000 0.00358 -0.00589 0.00125 110 3PY 0.03230 0.00000 0.00058 -0.00395 0.01693 111 3PZ 0.00000 -0.07065 0.00000 0.00000 0.00000 112 18 C 1S 0.03111 0.00000 0.00145 -0.00448 -0.00082 113 2S -0.03148 0.00000 -0.00364 0.00659 -0.00116 114 2PX -0.09150 0.00000 0.00008 0.00364 0.00176 115 2PY 0.07290 0.00000 0.00648 -0.01350 -0.00228 116 2PZ 0.00000 -0.06091 0.00000 0.00000 0.00000 117 3S -0.03548 0.00000 -0.00322 0.00565 0.02122 118 3PX -0.05507 0.00000 -0.00318 0.00512 0.00054 119 3PY 0.02978 0.00000 0.00079 -0.00415 -0.01728 120 3PZ 0.00000 -0.07638 0.00000 0.00000 0.00000 121 19 H 1S -0.01449 0.00000 0.00283 -0.00357 -0.00147 122 2S 0.00211 0.00000 0.00464 -0.00643 0.00044 123 20 H 1S -0.01274 0.00000 0.00286 -0.00365 0.00128 124 2S 0.00337 0.00000 0.00476 -0.00664 -0.00060 31 32 33 34 35 31 2PY 0.39232 32 2PZ 0.00000 0.26456 33 3S -0.02979 0.00000 0.23735 34 3PX 0.00122 0.00000 -0.00196 0.18270 35 3PY 0.15256 0.00000 -0.03001 -0.00005 0.09062 36 3PZ 0.00000 0.22142 0.00000 0.00000 0.00000 37 5 C 1S 0.03738 0.00000 0.03949 -0.01582 0.01778 38 2S -0.06487 0.00000 0.02654 0.07607 -0.02089 39 2PX 0.13433 0.00000 -0.13297 -0.15911 0.06451 40 2PY -0.05662 0.00000 0.04244 0.01681 -0.06802 41 2PZ 0.00000 0.12341 0.00000 0.00000 0.00000 42 3S -0.07673 0.00000 -0.00220 0.03436 -0.02270 43 3PX 0.05921 0.00000 -0.03084 -0.05158 0.01894 44 3PY -0.05240 0.00000 0.02649 -0.02462 -0.05648 45 3PZ 0.00000 0.09844 0.00000 0.00000 0.00000 46 6 C 1S -0.00225 0.00000 0.00223 0.00768 0.00976 47 2S 0.00202 0.00000 -0.04205 -0.04475 -0.01689 48 2PX -0.00868 0.00000 0.05053 0.04681 -0.01344 49 2PY 0.00018 0.00000 0.00599 0.02534 0.01572 50 2PZ 0.00000 -0.01209 0.00000 0.00000 0.00000 51 3S 0.00901 0.00000 -0.05333 -0.03255 -0.00736 52 3PX -0.01819 0.00000 0.03099 0.02082 -0.02763 53 3PY 0.01598 0.00000 -0.00501 0.02607 0.01445 54 3PZ 0.00000 -0.02794 0.00000 0.00000 0.00000 55 7 H 1S 0.00173 0.00000 0.04031 0.01213 0.01498 56 2S -0.00032 0.00000 0.02321 -0.00460 0.00433 57 8 C 1S 0.01365 0.00000 0.00383 -0.02211 0.00325 58 2S -0.02741 0.00000 -0.02551 0.04338 -0.01540 59 2PX -0.02650 0.00000 -0.01620 0.06113 -0.01269 60 2PY 0.03362 0.00000 -0.00920 0.01283 -0.00625 61 2PZ 0.00000 -0.00447 0.00000 0.00000 0.00000 62 3S -0.02137 0.00000 -0.03320 0.01033 -0.01971 63 3PX 0.00222 0.00000 -0.00902 0.02926 -0.01577 64 3PY 0.03314 0.00000 -0.00914 0.05205 -0.00898 65 3PZ 0.00000 -0.01998 0.00000 0.00000 0.00000 66 9 C 1S 0.03625 0.00000 0.03919 0.01542 0.01993 67 2S -0.06335 0.00000 0.02581 -0.07496 -0.02306 68 2PX -0.13143 0.00000 0.13401 -0.16458 -0.06106 69 2PY -0.05332 0.00000 0.04474 -0.01676 -0.07254 70 2PZ 0.00000 0.13432 0.00000 0.00000 0.00000 71 3S -0.07166 0.00000 -0.00756 -0.03068 -0.02388 72 3PX -0.05705 0.00000 0.03217 -0.05439 -0.01769 73 3PY -0.04778 0.00000 0.02495 0.02513 -0.05740 74 3PZ 0.00000 0.11084 0.00000 0.00000 0.00000 75 10 H 1S 0.03407 0.00000 -0.02644 0.02190 0.04805 76 2S 0.04822 0.00000 -0.02104 -0.00499 0.03914 77 11 H 1S -0.01153 0.00000 0.01279 0.00880 -0.02666 78 2S -0.00903 0.00000 0.01637 0.02481 -0.01390 79 12 C 1S -0.00204 0.00000 0.00354 -0.01068 0.01149 80 2S 0.00211 0.00000 -0.04150 0.04746 -0.02021 81 2PX 0.00820 0.00000 -0.04901 0.04937 0.00850 82 2PY 0.00011 0.00000 0.00822 -0.02935 0.01804 83 2PZ 0.00000 -0.01232 0.00000 0.00000 0.00000 84 3S 0.00756 0.00000 -0.05495 0.04003 -0.01346 85 3PX 0.01625 0.00000 -0.03129 0.02354 0.02350 86 3PY 0.01436 0.00000 -0.00286 -0.02793 0.01398 87 3PZ 0.00000 -0.02639 0.00000 0.00000 0.00000 88 13 C 1S 0.00295 0.00000 -0.00237 -0.00297 -0.01029 89 2S -0.00575 0.00000 0.01199 -0.02059 0.01643 90 2PX -0.01944 0.00000 -0.03459 -0.00263 -0.01275 91 2PY -0.00983 0.00000 0.03952 -0.02617 -0.00114 92 2PZ 0.00000 -0.07775 0.00000 0.00000 0.00000 93 3S -0.00650 0.00000 0.02292 0.00577 0.01024 94 3PX -0.00860 0.00000 -0.01621 0.00953 -0.01851 95 3PY -0.00252 0.00000 0.01827 -0.02809 -0.00126 96 3PZ 0.00000 -0.08799 0.00000 0.00000 0.00000 97 14 H 1S 0.03379 0.00000 -0.02942 -0.01936 0.05042 98 2S 0.04854 0.00000 -0.02331 0.00684 0.04143 99 15 H 1S -0.01067 0.00000 0.01169 -0.00798 -0.02521 100 2S -0.00792 0.00000 0.01562 -0.02437 -0.01179 101 16 H 1S 0.00196 0.00000 0.03814 -0.01167 0.01445 102 2S 0.00014 0.00000 0.02167 0.00513 0.00327 103 17 C 1S -0.00833 0.00000 0.01457 -0.01618 0.00715 104 2S 0.01428 0.00000 -0.00281 0.01733 0.00400 105 2PX -0.00660 0.00000 0.05452 -0.00429 0.04252 106 2PY -0.03072 0.00000 0.00420 -0.03898 -0.00887 107 2PZ 0.00000 -0.00830 0.00000 0.00000 0.00000 108 3S 0.03120 0.00000 -0.00178 0.01117 0.01296 109 3PX -0.01203 0.00000 0.02651 0.01091 0.01840 110 3PY -0.02077 0.00000 -0.00039 -0.00973 -0.01064 111 3PZ 0.00000 -0.00661 0.00000 0.00000 0.00000 112 18 C 1S -0.00836 0.00000 0.01580 0.01750 0.00688 113 2S 0.01430 0.00000 -0.00347 -0.01822 0.00500 114 2PX 0.00572 0.00000 -0.05486 -0.00344 -0.04253 115 2PY -0.03098 0.00000 0.00586 0.04030 -0.01049 116 2PZ 0.00000 -0.00801 0.00000 0.00000 0.00000 117 3S 0.03214 0.00000 -0.00173 -0.01192 0.01533 118 3PX 0.01033 0.00000 -0.02689 0.01120 -0.01941 119 3PY -0.02121 0.00000 -0.00014 0.00994 -0.01211 120 3PZ 0.00000 -0.00589 0.00000 0.00000 0.00000 121 19 H 1S -0.00903 0.00000 -0.02322 0.01137 -0.02147 122 2S -0.01485 0.00000 -0.01600 0.01088 -0.01672 123 20 H 1S -0.00905 0.00000 -0.02274 -0.01126 -0.02037 124 2S -0.01498 0.00000 -0.01593 -0.01065 -0.01578 36 37 38 39 40 36 3PZ 0.18848 37 5 C 1S 0.00000 2.05155 38 2S 0.00000 -0.01676 0.24045 39 2PX 0.00000 -0.00072 -0.00152 0.37898 40 2PY 0.00000 -0.00052 0.00716 0.00319 0.36812 41 2PZ 0.09444 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.24431 0.21725 0.02534 -0.00142 43 3PX 0.00000 -0.00312 0.00601 0.13430 0.00767 44 3PY 0.00000 -0.01207 -0.03170 0.00658 0.23313 45 3PZ 0.07556 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.01670 -0.03775 -0.06422 -0.04215 47 2S 0.00000 -0.03731 0.04887 0.10842 0.07334 48 2PX 0.00000 0.06500 -0.11118 -0.19964 -0.13493 49 2PY 0.00000 0.04004 -0.06660 -0.13778 -0.07004 50 2PZ -0.02684 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.01986 0.05194 0.12170 0.05117 52 3PX 0.00000 0.00147 -0.05258 -0.11179 -0.02494 53 3PY 0.00000 0.00184 -0.00002 -0.04809 -0.04081 54 3PZ -0.03841 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 -0.00641 0.01312 0.02415 0.01670 56 2S 0.00000 -0.00479 0.00614 0.02525 0.02424 57 8 C 1S 0.00000 0.00121 -0.00449 0.00574 -0.00476 58 2S 0.00000 -0.00459 0.00766 -0.01319 0.00772 59 2PX 0.00000 -0.00584 0.01260 -0.02134 0.01439 60 2PY 0.00000 0.00614 -0.01030 0.01846 -0.01210 61 2PZ -0.01738 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.01055 -0.00898 0.00850 0.03502 63 3PX 0.00000 -0.00866 0.01443 -0.01500 0.02997 64 3PY 0.00000 -0.01233 0.01245 -0.01046 -0.00989 65 3PZ -0.02698 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 -0.00351 0.00693 -0.01323 -0.00082 67 2S 0.00000 0.00714 -0.01418 0.02649 0.00226 68 2PX 0.00000 0.01268 -0.02528 0.04896 -0.00533 69 2PY 0.00000 -0.00083 0.00261 0.00547 -0.00769 70 2PZ 0.10842 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.00313 0.00875 0.01845 -0.00259 72 3PX 0.00000 0.00664 -0.00795 0.02230 -0.02148 73 3PY 0.00000 -0.01636 0.02592 -0.02165 0.00099 74 3PZ 0.09069 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 -0.06487 0.10370 0.01107 -0.24919 76 2S 0.00000 -0.00758 0.02442 0.01304 -0.16145 77 11 H 1S 0.00000 0.01183 -0.02304 -0.04009 -0.00738 78 2S 0.00000 0.01422 -0.01729 -0.05251 -0.01542 79 12 C 1S 0.00000 0.00156 -0.00399 0.00750 -0.00114 80 2S 0.00000 -0.00503 0.00831 -0.01422 0.00308 81 2PX 0.00000 -0.00777 0.01381 -0.02728 0.00719 82 2PY 0.00000 0.00420 -0.00853 0.01536 -0.00251 83 2PZ -0.02406 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00888 -0.00493 -0.01117 -0.00397 85 3PX 0.00000 0.00476 -0.00086 -0.01421 -0.00054 86 3PY 0.00000 0.00818 -0.01252 0.02430 0.00308 87 3PZ -0.03413 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00020 -0.00041 0.00063 -0.00095 89 2S 0.00000 0.00029 -0.00096 -0.00020 0.00124 90 2PX 0.00000 -0.00073 0.00030 -0.00124 0.00155 91 2PY 0.00000 -0.00011 0.00032 0.00175 -0.00197 92 2PZ -0.08337 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.01707 0.02014 -0.02490 0.01037 94 3PX 0.00000 -0.00735 0.00770 -0.00539 0.00489 95 3PY 0.00000 0.00371 -0.00381 0.00942 0.00460 96 3PZ -0.08993 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00524 -0.01085 0.01901 0.00044 98 2S 0.00000 -0.00202 0.00037 0.00802 -0.00703 99 15 H 1S 0.00000 0.00287 -0.00412 0.00995 -0.00356 100 2S 0.00000 0.00629 -0.00851 0.01767 -0.00430 101 16 H 1S 0.00000 -0.00143 0.00245 -0.00393 0.00078 102 2S 0.00000 -0.00343 0.00541 -0.00857 0.00166 103 17 C 1S 0.00000 -0.00082 0.00106 -0.00195 0.00186 104 2S 0.00000 0.00097 -0.00120 0.00183 -0.00175 105 2PX 0.00000 -0.00072 0.00093 -0.00294 0.00176 106 2PY 0.00000 -0.00320 0.00453 -0.00787 0.00600 107 2PZ -0.01300 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00844 -0.01427 0.01818 -0.01792 109 3PX 0.00000 -0.00238 0.00119 -0.00422 -0.00397 110 3PY 0.00000 -0.00654 0.01118 -0.01403 0.01452 111 3PZ -0.00986 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00019 0.00048 0.00009 -0.00045 113 2S 0.00000 -0.00024 -0.00129 0.00067 -0.00071 114 2PX 0.00000 -0.00051 0.00082 -0.00186 0.00169 115 2PY 0.00000 0.00150 -0.00090 0.00047 -0.00382 116 2PZ -0.01166 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00113 0.00767 -0.00429 0.00487 118 3PX 0.00000 -0.00203 0.00127 -0.00040 -0.00331 119 3PY 0.00000 0.00179 -0.00736 0.00531 -0.00721 120 3PZ -0.00803 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00079 -0.00083 0.00105 -0.00162 122 2S 0.00000 0.00047 0.00099 0.00127 0.00163 123 20 H 1S 0.00000 -0.00148 0.00210 -0.00348 0.00257 124 2S 0.00000 -0.00145 0.00172 -0.00417 0.00136 41 42 43 44 45 41 2PZ 0.25605 42 3S 0.00000 0.24745 43 3PX 0.00000 0.01044 0.05496 44 3PY 0.00000 -0.01825 0.00406 0.16850 45 3PZ 0.23624 0.00000 0.00000 0.00000 0.22157 46 6 C 1S 0.00000 0.02557 -0.00815 -0.00002 0.00000 47 2S 0.00000 0.05347 0.02684 0.04912 0.00000 48 2PX 0.00000 -0.11505 -0.08318 -0.04576 0.00000 49 2PY 0.00000 -0.08874 -0.05631 -0.07581 0.00000 50 2PZ 0.20015 0.00000 0.00000 0.00000 0.18269 51 3S 0.00000 0.03597 0.02924 0.02528 0.00000 52 3PX 0.00000 -0.04317 -0.04669 0.01662 0.00000 53 3PY 0.00000 -0.01344 -0.01596 -0.04995 0.00000 54 3PZ 0.18583 0.00000 0.00000 0.00000 0.17249 55 7 H 1S 0.00000 -0.00331 0.01895 -0.00502 0.00000 56 2S 0.00000 0.00320 0.01633 0.01181 0.00000 57 8 C 1S 0.00000 0.01074 0.00209 0.00804 0.00000 58 2S 0.00000 -0.00995 -0.00439 -0.00583 0.00000 59 2PX 0.00000 -0.00550 -0.00881 -0.00579 0.00000 60 2PY 0.00000 -0.03297 0.02978 -0.00938 0.00000 61 2PZ 0.01623 0.00000 0.00000 0.00000 0.01763 62 3S 0.00000 -0.01748 0.00311 0.02057 0.00000 63 3PX 0.00000 0.00833 0.00012 0.01419 0.00000 64 3PY 0.00000 -0.01706 0.01698 -0.01723 0.00000 65 3PZ 0.01768 0.00000 0.00000 0.00000 0.02119 66 9 C 1S 0.00000 -0.00232 -0.00820 -0.01645 0.00000 67 2S 0.00000 0.00629 0.00950 0.02524 0.00000 68 2PX 0.00000 -0.01453 0.02099 0.02338 0.00000 69 2PY 0.00000 -0.00438 0.02443 0.00045 0.00000 70 2PZ 0.00225 0.00000 0.00000 0.00000 -0.01220 71 3S 0.00000 0.01620 0.00939 0.01014 0.00000 72 3PX 0.00000 -0.00705 0.00729 -0.00766 0.00000 73 3PY 0.00000 0.01040 0.00959 -0.00488 0.00000 74 3PZ -0.01232 0.00000 0.00000 0.00000 -0.02328 75 10 H 1S 0.00000 0.10511 0.00302 -0.17765 0.00000 76 2S 0.00000 0.02762 0.00301 -0.10789 0.00000 77 11 H 1S 0.00000 -0.02039 -0.02548 0.02995 0.00000 78 2S 0.00000 -0.01982 -0.02390 0.00979 0.00000 79 12 C 1S 0.00000 -0.00192 -0.00649 -0.00349 0.00000 80 2S 0.00000 -0.00402 0.00488 -0.00101 0.00000 81 2PX 0.00000 0.02705 -0.01201 0.00535 0.00000 82 2PY 0.00000 -0.00384 -0.00075 0.00227 0.00000 83 2PZ -0.03822 0.00000 0.00000 0.00000 -0.04361 84 3S 0.00000 -0.01179 0.00320 -0.00219 0.00000 85 3PX 0.00000 0.01195 -0.01306 0.00064 0.00000 86 3PY 0.00000 -0.00470 0.00556 0.00778 0.00000 87 3PZ -0.04899 0.00000 0.00000 0.00000 -0.05315 88 13 C 1S 0.00000 0.00162 0.00450 0.00156 0.00000 89 2S 0.00000 0.01098 -0.00829 0.00507 0.00000 90 2PX 0.00000 0.00329 -0.00306 0.00506 0.00000 91 2PY 0.00000 0.00863 -0.00102 0.00040 0.00000 92 2PZ -0.00884 0.00000 0.00000 0.00000 -0.00726 93 3S 0.00000 0.02345 -0.01174 0.00441 0.00000 94 3PX 0.00000 0.00089 0.00405 0.00275 0.00000 95 3PY 0.00000 0.00847 0.00175 0.00824 0.00000 96 3PZ -0.00068 0.00000 0.00000 0.00000 0.00173 97 14 H 1S 0.00000 0.00327 -0.00811 0.00625 0.00000 98 2S 0.00000 0.00357 -0.00518 -0.00728 0.00000 99 15 H 1S 0.00000 -0.01833 0.01220 -0.00350 0.00000 100 2S 0.00000 -0.01290 0.00909 -0.00111 0.00000 101 16 H 1S 0.00000 0.01028 -0.00567 -0.00006 0.00000 102 2S 0.00000 0.00617 -0.00357 -0.00172 0.00000 103 17 C 1S 0.00000 0.01262 -0.00555 0.00364 0.00000 104 2S 0.00000 -0.01386 0.00450 -0.00665 0.00000 105 2PX 0.00000 0.00229 -0.01644 -0.00415 0.00000 106 2PY 0.00000 0.03159 -0.01825 0.01395 0.00000 107 2PZ 0.03923 0.00000 0.00000 0.00000 0.05114 108 3S 0.00000 -0.03220 0.01201 -0.01602 0.00000 109 3PX 0.00000 -0.00680 -0.00742 -0.00815 0.00000 110 3PY 0.00000 0.02493 -0.01254 0.01267 0.00000 111 3PZ 0.04997 0.00000 0.00000 0.00000 0.06208 112 18 C 1S 0.00000 -0.01955 -0.00053 -0.01044 0.00000 113 2S 0.00000 0.01959 -0.00086 0.00830 0.00000 114 2PX 0.00000 0.01303 0.01298 0.01190 0.00000 115 2PY 0.00000 -0.04447 0.00516 -0.01828 0.00000 116 2PZ -0.00295 0.00000 0.00000 0.00000 0.00542 117 3S 0.00000 0.02966 -0.00406 0.00692 0.00000 118 3PX 0.00000 -0.00070 0.01057 -0.00063 0.00000 119 3PY 0.00000 -0.02619 0.00617 -0.00738 0.00000 120 3PZ 0.00002 0.00000 0.00000 0.00000 0.00933 121 19 H 1S 0.00000 -0.00962 0.00885 -0.00121 0.00000 122 2S 0.00000 -0.00898 0.00603 -0.00107 0.00000 123 20 H 1S 0.00000 0.01243 -0.00235 0.00697 0.00000 124 2S 0.00000 0.01203 -0.00361 0.00554 0.00000 46 47 48 49 50 46 6 C 1S 2.05132 47 2S -0.01581 0.23655 48 2PX 0.00063 -0.00640 0.37237 49 2PY 0.00130 0.00011 0.00419 0.36720 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.25851 51 3S -0.24947 0.22892 0.00376 0.00091 0.00000 52 3PX 0.01229 0.02534 0.20756 -0.03320 0.00000 53 3PY -0.00815 -0.00877 -0.03261 0.16398 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.24081 55 7 H 1S 0.01094 -0.02135 -0.01474 -0.03757 0.00000 56 2S 0.01228 -0.01391 -0.01291 -0.04621 0.00000 57 8 C 1S 0.00038 -0.00065 0.00165 0.00006 0.00000 58 2S -0.00087 0.00017 -0.00111 -0.00077 0.00000 59 2PX -0.00150 0.00205 -0.00329 0.00283 0.00000 60 2PY 0.00212 -0.00418 0.00400 -0.00472 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00341 62 3S 0.00121 0.02049 -0.01718 0.00550 0.00000 63 3PX -0.00443 0.01395 -0.01116 0.01055 0.00000 64 3PY 0.00138 -0.01175 0.00865 -0.00694 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00800 66 9 C 1S 0.00161 -0.00521 0.00787 0.00414 0.00000 67 2S -0.00400 0.00847 -0.01401 -0.00832 0.00000 68 2PX -0.00746 0.01480 -0.02709 -0.01483 0.00000 69 2PY -0.00106 0.00302 -0.00717 -0.00225 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04296 71 3S -0.00359 -0.00095 -0.02971 -0.00547 0.00000 72 3PX 0.00544 -0.00296 -0.01413 -0.00021 0.00000 73 3PY -0.00459 0.00031 -0.00595 0.00163 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04912 75 10 H 1S 0.01173 -0.02361 0.02242 0.03161 0.00000 76 2S 0.01348 -0.01671 0.03295 0.03697 0.00000 77 11 H 1S -0.06469 0.10303 0.22266 -0.11566 0.00000 78 2S -0.00893 0.02694 0.14760 -0.07666 0.00000 79 12 C 1S -0.00092 0.00132 -0.00306 -0.00097 0.00000 80 2S 0.00118 -0.00281 0.00480 0.00139 0.00000 81 2PX 0.00306 -0.00510 0.00949 0.00454 0.00000 82 2PY -0.00108 0.00173 -0.00482 -0.00289 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00339 84 3S 0.00845 -0.00516 0.01287 0.00687 0.00000 85 3PX 0.00545 -0.00559 0.01199 0.00445 0.00000 86 3PY -0.00457 0.00680 -0.00743 -0.00370 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00163 88 13 C 1S -0.00015 0.00051 -0.00039 0.00067 0.00000 89 2S 0.00058 -0.00057 0.00058 -0.00138 0.00000 90 2PX 0.00059 -0.00067 0.00030 -0.00229 0.00000 91 2PY -0.00011 0.00055 -0.00104 -0.00086 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.04311 93 3S -0.00075 -0.00275 0.00232 0.00093 0.00000 94 3PX -0.00222 0.00028 -0.00113 -0.00188 0.00000 95 3PY -0.00182 0.00660 -0.00561 0.00213 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.05472 97 14 H 1S -0.00189 0.00247 -0.00389 -0.00143 0.00000 98 2S -0.00136 0.00026 -0.00112 0.00452 0.00000 99 15 H 1S -0.00133 0.00221 -0.00399 -0.00203 0.00000 100 2S -0.00163 0.00341 -0.00639 -0.00268 0.00000 101 16 H 1S -0.00028 0.00009 0.00036 0.00126 0.00000 102 2S -0.00039 -0.00049 0.00110 0.00186 0.00000 103 17 C 1S -0.00076 0.00121 -0.00093 0.00215 0.00000 104 2S 0.00127 -0.00231 0.00120 -0.00323 0.00000 105 2PX 0.00272 -0.00428 0.00061 -0.01085 0.00000 106 2PY -0.00079 0.00157 -0.00156 -0.00104 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.01035 108 3S 0.00593 -0.00877 0.00701 -0.01404 0.00000 109 3PX 0.00436 -0.00927 0.00561 -0.01601 0.00000 110 3PY 0.00021 0.00146 -0.00509 0.00052 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.01699 112 18 C 1S 0.00155 -0.00532 0.00144 -0.00872 0.00000 113 2S -0.00358 0.00729 -0.00102 0.01378 0.00000 114 2PX -0.00477 0.00859 -0.00152 0.01782 0.00000 115 2PY 0.00728 -0.01519 0.00449 -0.03091 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00631 117 3S -0.00442 0.00793 -0.01388 0.03110 0.00000 118 3PX 0.00233 -0.00133 -0.00103 0.00620 0.00000 119 3PY 0.00311 -0.00622 0.00898 -0.02092 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00999 121 19 H 1S -0.00018 -0.00030 0.00000 -0.00059 0.00000 122 2S 0.00010 -0.00125 -0.00179 -0.00446 0.00000 123 20 H 1S -0.00172 0.00271 -0.00105 0.00507 0.00000 124 2S -0.00202 0.00277 -0.00033 0.00616 0.00000 51 52 53 54 55 51 3S 0.26449 52 3PX 0.01784 0.13740 53 3PY -0.00225 -0.03851 0.08493 54 3PZ 0.00000 0.00000 0.00000 0.22777 55 7 H 1S -0.01024 -0.04183 -0.01094 0.00000 0.22230 56 2S -0.00938 -0.02199 -0.01611 0.00000 0.12343 57 8 C 1S -0.01463 0.00346 -0.00305 0.00000 0.00284 58 2S 0.01468 -0.00189 0.00297 0.00000 -0.00387 59 2PX 0.02679 -0.00082 0.01030 0.00000 -0.00985 60 2PY -0.01048 0.00402 0.00655 0.00000 0.00593 61 2PZ 0.00000 0.00000 0.00000 0.01537 0.00000 62 3S 0.02486 0.00081 0.00184 0.00000 -0.03115 63 3PX 0.01766 0.00447 0.01263 0.00000 -0.01791 64 3PY -0.00686 0.00368 0.01001 0.00000 0.01211 65 3PZ 0.00000 0.00000 0.00000 0.02108 0.00000 66 9 C 1S 0.01013 -0.00504 0.00772 0.00000 -0.00140 67 2S -0.00579 0.00078 -0.01202 0.00000 0.00242 68 2PX 0.00837 -0.01285 -0.02430 0.00000 0.00382 69 2PY -0.00527 0.00075 0.00511 0.00000 0.00071 70 2PZ 0.00000 0.00000 0.00000 -0.05483 0.00000 71 3S -0.00900 -0.01306 -0.00370 0.00000 0.00996 72 3PX -0.00137 -0.01408 -0.00565 0.00000 0.00574 73 3PY -0.00150 -0.00042 0.00892 0.00000 -0.00037 74 3PZ 0.00000 0.00000 0.00000 -0.05973 0.00000 75 10 H 1S -0.00923 -0.01822 0.03717 0.00000 -0.00892 76 2S -0.00961 -0.00120 0.02593 0.00000 -0.01674 77 11 H 1S 0.10995 0.15228 -0.07833 0.00000 -0.01818 78 2S 0.03011 0.09512 -0.05017 0.00000 -0.00569 79 12 C 1S 0.00805 -0.00510 -0.00500 0.00000 -0.00027 80 2S -0.00402 0.00494 0.00743 0.00000 0.00005 81 2PX -0.01244 0.01162 0.00790 0.00000 -0.00027 82 2PY 0.00696 -0.00428 -0.00434 0.00000 0.00109 83 2PZ 0.00000 0.00000 0.00000 0.00178 0.00000 84 3S -0.00800 0.00771 0.00828 0.00000 -0.00101 85 3PX -0.00785 0.00793 0.00273 0.00000 -0.00070 86 3PY 0.00719 -0.00241 -0.00323 0.00000 -0.00092 87 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 88 13 C 1S -0.00035 0.00271 0.00334 0.00000 -0.00172 89 2S -0.00496 -0.00042 -0.00607 0.00000 0.00245 90 2PX -0.00595 -0.00163 -0.00575 0.00000 0.00490 91 2PY -0.00744 -0.00123 -0.00492 0.00000 0.00235 92 2PZ 0.00000 0.00000 0.00000 0.05471 0.00000 93 3S -0.00692 0.00178 -0.00028 0.00000 0.00786 94 3PX -0.00204 -0.00052 0.00067 0.00000 0.00647 95 3PY -0.00132 -0.00046 -0.00169 0.00000 -0.00223 96 3PZ 0.00000 0.00000 0.00000 0.06622 0.00000 97 14 H 1S 0.00227 -0.00218 -0.00676 0.00000 0.00002 98 2S 0.00345 -0.00269 0.00190 0.00000 -0.00206 99 15 H 1S 0.00353 -0.00457 -0.00112 0.00000 0.00027 100 2S 0.00404 -0.00586 -0.00376 0.00000 0.00052 101 16 H 1S -0.00121 0.00096 -0.00076 0.00000 -0.00164 102 2S 0.00075 0.00168 0.00211 0.00000 -0.00239 103 17 C 1S 0.00320 0.00050 0.00133 0.00000 -0.00068 104 2S 0.00049 -0.00036 -0.00060 0.00000 0.00039 105 2PX -0.01099 -0.00558 -0.02070 0.00000 0.00598 106 2PY 0.00052 -0.00279 -0.00718 0.00000 0.00243 107 2PZ 0.00000 0.00000 0.00000 0.01340 0.00000 108 3S -0.00401 -0.00137 -0.00655 0.00000 0.00010 109 3PX -0.00739 -0.00347 -0.01414 0.00000 0.00805 110 3PY 0.00140 -0.00139 -0.00142 0.00000 0.00229 111 3PZ 0.00000 0.00000 0.00000 0.02006 0.00000 112 18 C 1S 0.01332 -0.01229 -0.00044 0.00000 0.00501 113 2S -0.01088 0.01184 0.00300 0.00000 -0.00846 114 2PX 0.00455 0.01369 0.02173 0.00000 -0.01332 115 2PY 0.00496 -0.01675 -0.01423 0.00000 0.01713 116 2PZ 0.00000 0.00000 0.00000 -0.01174 0.00000 117 3S -0.01105 0.00300 0.01292 0.00000 -0.00359 118 3PX -0.00003 0.00438 0.01280 0.00000 -0.00323 119 3PY 0.00059 -0.00142 -0.01076 0.00000 0.00120 120 3PZ 0.00000 0.00000 0.00000 -0.01425 0.00000 121 19 H 1S -0.00004 0.00129 0.00422 0.00000 0.00147 122 2S 0.00255 -0.00326 0.00139 0.00000 0.00831 123 20 H 1S 0.00612 0.00124 0.00565 0.00000 -0.00220 124 2S 0.00531 0.00117 0.00500 0.00000 -0.00171 56 57 58 59 60 56 2S 0.07629 57 8 C 1S 0.00597 2.05175 58 2S -0.00774 -0.01701 0.24297 59 2PX -0.01852 -0.00278 0.01043 0.39567 60 2PY 0.00916 0.00716 -0.02148 -0.00645 0.34501 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.02102 -0.24523 0.21553 -0.02300 0.01468 63 3PX -0.01368 -0.01141 -0.00008 0.15402 0.05892 64 3PY 0.00671 -0.00993 0.03467 0.03588 0.22278 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S -0.00344 -0.00260 0.00452 -0.00033 -0.00763 67 2S 0.00539 0.00485 -0.01161 -0.00073 0.01356 68 2PX 0.00870 -0.00018 -0.00081 -0.02610 0.00691 69 2PY 0.00155 0.00731 -0.01278 0.00082 0.02291 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00627 -0.00574 0.01665 0.02645 0.05106 72 3PX 0.00409 -0.00564 0.00838 -0.00977 -0.00199 73 3PY -0.00186 -0.00365 0.01399 0.00814 0.02627 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S -0.01624 0.00370 -0.00515 -0.00856 0.00769 76 2S -0.01583 0.00725 -0.01015 -0.01600 0.01354 77 11 H 1S -0.00688 -0.00067 0.00193 0.00190 0.00046 78 2S -0.00210 -0.00144 0.00319 0.00391 0.00113 79 12 C 1S -0.00023 -0.00381 0.00664 -0.00869 -0.00805 80 2S -0.00072 0.00590 -0.00950 0.01649 0.01809 81 2PX -0.00109 0.00577 -0.01144 0.01399 0.00890 82 2PY 0.00163 0.01329 -0.02568 0.03191 0.02571 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00039 0.01789 -0.04400 0.02306 0.01249 85 3PX -0.00161 0.00948 -0.02433 0.02392 -0.01588 86 3PY 0.00159 0.01597 -0.03141 0.02671 0.02540 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S -0.00239 0.01656 -0.03713 0.07012 0.02624 89 2S 0.00423 -0.03561 0.04871 -0.12041 -0.04724 90 2PX 0.00749 -0.06928 0.11767 -0.23967 -0.09565 91 2PY 0.00394 -0.03506 0.05800 -0.12235 -0.02877 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00833 -0.00119 0.05485 -0.11679 0.01728 94 3PX 0.00734 -0.01396 0.05444 -0.11334 0.00743 95 3PY 0.00231 0.00421 -0.00692 -0.04908 -0.02287 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00053 -0.00147 0.00144 0.00164 -0.00501 98 2S -0.00270 -0.00265 0.00570 0.00307 -0.00040 99 15 H 1S 0.00068 -0.00706 0.01403 -0.02565 -0.01321 100 2S 0.00121 -0.00483 0.00933 -0.02839 -0.02483 101 16 H 1S -0.00235 0.00980 -0.01966 0.04431 0.00222 102 2S -0.00418 0.00907 -0.01252 0.06180 0.00759 103 17 C 1S 0.00150 0.01232 -0.02619 -0.01079 -0.06013 104 2S -0.00364 -0.02512 0.03545 0.01927 0.10009 105 2PX 0.00277 0.02384 -0.03681 -0.01078 -0.10428 106 2PY 0.00066 0.05720 -0.09441 -0.04539 -0.23805 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00461 0.00548 0.02746 0.00402 0.12385 109 3PX 0.00312 -0.00202 0.00712 -0.00051 -0.04184 110 3PY -0.00088 0.01023 -0.03727 -0.00453 -0.12376 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00249 -0.00513 0.00902 0.01163 0.00879 113 2S 0.00354 0.00867 -0.01513 -0.02308 -0.01542 114 2PX -0.00165 -0.01094 0.01705 0.01484 0.04080 115 2PY 0.00691 -0.01009 0.02052 0.02819 -0.00238 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00496 0.01625 -0.03876 -0.04326 -0.05287 118 3PX 0.00154 -0.01476 0.02672 0.02103 0.05314 119 3PY 0.00268 -0.00803 0.01966 0.01022 0.02127 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00701 -0.00768 0.01371 0.01377 0.02375 122 2S 0.00756 -0.00606 0.01032 0.01849 0.02268 123 20 H 1S -0.00334 0.00948 -0.01807 0.00186 -0.04336 124 2S -0.00131 0.00885 -0.01279 0.00444 -0.05199 61 62 63 64 65 61 2PZ 0.26438 62 3S 0.00000 0.26132 63 3PX 0.00000 0.00355 0.09246 64 3PY 0.00000 0.04064 0.05979 0.18164 65 3PZ 0.23107 0.00000 0.00000 0.00000 0.20610 66 9 C 1S 0.00000 -0.00255 -0.00885 0.00003 0.00000 67 2S 0.00000 0.01707 0.00165 -0.01877 0.00000 68 2PX 0.00000 0.01424 -0.01519 -0.00643 0.00000 69 2PY 0.00000 -0.04599 0.00527 0.01657 0.00000 70 2PZ -0.10096 0.00000 0.00000 0.00000 -0.10868 71 3S 0.00000 0.03867 0.01512 0.01952 0.00000 72 3PX 0.00000 0.00588 -0.01304 -0.00107 0.00000 73 3PY 0.00000 -0.01179 0.00828 0.03109 0.00000 74 3PZ -0.11634 0.00000 0.00000 0.00000 -0.12057 75 10 H 1S 0.00000 -0.02911 -0.01296 0.01482 0.00000 76 2S 0.00000 -0.01765 -0.01027 0.00975 0.00000 77 11 H 1S 0.00000 0.00082 -0.00138 0.00195 0.00000 78 2S 0.00000 -0.00350 -0.00375 0.00531 0.00000 79 12 C 1S 0.00000 0.00345 -0.00341 -0.01034 0.00000 80 2S 0.00000 -0.04195 0.01739 0.04049 0.00000 81 2PX 0.00000 -0.01746 0.01859 -0.00421 0.00000 82 2PY 0.00000 -0.04725 0.03307 0.04331 0.00000 83 2PZ -0.01268 0.00000 0.00000 0.00000 -0.02338 84 3S 0.00000 -0.06821 0.01540 0.02522 0.00000 85 3PX 0.00000 -0.02452 0.01058 -0.02674 0.00000 86 3PY 0.00000 -0.02927 0.02480 0.02081 0.00000 87 3PZ -0.03445 0.00000 0.00000 0.00000 -0.04157 88 13 C 1S 0.00000 0.03239 0.01338 0.00003 0.00000 89 2S 0.00000 0.04155 -0.05139 -0.04706 0.00000 90 2PX 0.00000 0.11378 -0.10966 -0.02975 0.00000 91 2PY 0.00000 0.09543 -0.07155 -0.07675 0.00000 92 2PZ 0.18430 0.00000 0.00000 0.00000 0.16272 93 3S 0.00000 0.03290 -0.02927 0.00753 0.00000 94 3PX 0.00000 0.04642 -0.03677 0.03740 0.00000 95 3PY 0.00000 0.01486 -0.02839 -0.05542 0.00000 96 3PZ 0.16859 0.00000 0.00000 0.00000 0.15216 97 14 H 1S 0.00000 0.03626 0.00094 -0.01443 0.00000 98 2S 0.00000 0.02193 0.00393 0.00276 0.00000 99 15 H 1S 0.00000 0.00864 -0.02142 0.00291 0.00000 100 2S 0.00000 0.01174 -0.02355 -0.01698 0.00000 101 16 H 1S 0.00000 -0.01281 0.01339 -0.04485 0.00000 102 2S 0.00000 -0.01012 0.02366 -0.01720 0.00000 103 17 C 1S 0.00000 0.02493 -0.01613 -0.02753 0.00000 104 2S 0.00000 0.01424 0.03805 0.06957 0.00000 105 2PX 0.00000 -0.09299 -0.07629 -0.10274 0.00000 106 2PY 0.00000 -0.10947 -0.03778 -0.18187 0.00000 107 2PZ 0.05614 0.00000 0.00000 0.00000 0.04002 108 3S 0.00000 -0.00157 0.02929 0.07933 0.00000 109 3PX 0.00000 -0.02424 -0.04225 -0.03546 0.00000 110 3PY 0.00000 -0.04381 -0.00216 -0.08566 0.00000 111 3PZ 0.03589 0.00000 0.00000 0.00000 0.02427 112 18 C 1S 0.00000 -0.00364 0.00085 0.01365 0.00000 113 2S 0.00000 -0.02055 -0.01342 -0.03498 0.00000 114 2PX 0.00000 0.08442 0.05146 0.04983 0.00000 115 2PY 0.00000 0.00275 -0.03051 0.00600 0.00000 116 2PZ -0.02298 0.00000 0.00000 0.00000 -0.03611 117 3S 0.00000 -0.04193 -0.02445 -0.06282 0.00000 118 3PX 0.00000 0.05429 0.03252 0.05293 0.00000 119 3PY 0.00000 0.01772 -0.01634 0.01536 0.00000 120 3PZ -0.04078 0.00000 0.00000 0.00000 -0.05010 121 19 H 1S 0.00000 0.02964 0.00127 0.01756 0.00000 122 2S 0.00000 0.02002 0.00564 0.02019 0.00000 123 20 H 1S 0.00000 -0.01682 0.03465 -0.02646 0.00000 124 2S 0.00000 -0.00939 0.01724 -0.03369 0.00000 66 67 68 69 70 66 9 C 1S 2.05112 67 2S -0.01646 0.23831 68 2PX -0.00098 0.00664 0.37099 69 2PY 0.00089 0.00356 0.00183 0.36486 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.25278 71 3S -0.24195 0.22201 -0.03428 -0.00364 0.00000 72 3PX 0.00332 -0.00778 0.13555 -0.01067 0.00000 73 3PY -0.01214 -0.02867 -0.01119 0.23026 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.23816 75 10 H 1S 0.00524 -0.01093 -0.01901 0.00065 0.00000 76 2S -0.00199 0.00024 -0.00792 -0.00672 0.00000 77 11 H 1S 0.00287 -0.00424 -0.00998 -0.00366 0.00000 78 2S 0.00631 -0.00858 -0.01821 -0.00406 0.00000 79 12 C 1S 0.01554 -0.03422 0.06030 -0.04052 0.00000 80 2S -0.03392 0.04370 -0.10099 0.07013 0.00000 81 2PX -0.06096 0.10344 -0.19143 0.13167 0.00000 82 2PY 0.03896 -0.06426 0.13544 -0.07382 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.18615 84 3S 0.01525 0.04962 -0.12134 0.05627 0.00000 85 3PX -0.00404 0.05234 -0.11317 0.03114 0.00000 86 3PY 0.00238 -0.00138 0.05241 -0.04186 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.17629 88 13 C 1S -0.00308 0.00585 -0.00777 0.01001 0.00000 89 2S 0.00568 -0.00699 0.01491 -0.02055 0.00000 90 2PX 0.00337 -0.00747 0.01117 -0.00658 0.00000 91 2PY -0.01187 0.02376 -0.02977 0.03684 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00861 93 3S 0.00247 -0.03826 0.02334 -0.02346 0.00000 94 3PX 0.00235 -0.02352 0.02435 0.00557 0.00000 95 3PY -0.01216 0.03141 -0.02680 0.03508 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02996 97 14 H 1S -0.06541 0.10494 -0.01589 -0.24871 0.00000 98 2S -0.00793 0.02577 -0.01814 -0.16170 0.00000 99 15 H 1S 0.01154 -0.02225 0.04036 -0.00877 0.00000 100 2S 0.01336 -0.01586 0.05081 -0.01690 0.00000 101 16 H 1S -0.00637 0.01265 -0.02402 0.01729 0.00000 102 2S -0.00435 0.00546 -0.02484 0.02459 0.00000 103 17 C 1S 0.00024 0.00036 0.00003 -0.00056 0.00000 104 2S -0.00032 -0.00114 -0.00089 -0.00044 0.00000 105 2PX 0.00067 -0.00102 -0.00160 -0.00199 0.00000 106 2PY 0.00166 -0.00111 -0.00002 -0.00409 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00272 108 3S 0.00064 0.00794 0.00422 0.00454 0.00000 109 3PX 0.00211 -0.00153 -0.00040 0.00255 0.00000 110 3PY 0.00204 -0.00749 -0.00510 -0.00703 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00024 112 18 C 1S -0.00084 0.00108 0.00194 0.00186 0.00000 113 2S 0.00101 -0.00126 -0.00180 -0.00183 0.00000 114 2PX 0.00055 -0.00070 -0.00290 -0.00138 0.00000 115 2PY -0.00324 0.00457 0.00803 0.00588 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.04138 117 3S 0.00902 -0.01480 -0.01807 -0.01766 0.00000 118 3PX 0.00209 -0.00070 -0.00380 0.00452 0.00000 119 3PY -0.00683 0.01139 0.01424 0.01406 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.05274 121 19 H 1S -0.00152 0.00214 0.00341 0.00261 0.00000 122 2S -0.00147 0.00176 0.00401 0.00152 0.00000 123 20 H 1S 0.00078 -0.00080 -0.00108 -0.00157 0.00000 124 2S 0.00043 0.00098 -0.00126 0.00148 0.00000 71 72 73 74 75 71 3S 0.25792 72 3PX -0.01788 0.05667 73 3PY -0.01601 -0.00858 0.16334 74 3PZ 0.00000 0.00000 0.00000 0.22809 75 10 H 1S 0.00351 0.00678 0.00685 0.00000 0.22267 76 2S 0.00339 0.00418 -0.00649 0.00000 0.12562 77 11 H 1S -0.01798 -0.01257 -0.00299 0.00000 -0.02028 78 2S -0.01293 -0.00998 -0.00068 0.00000 -0.00801 79 12 C 1S 0.01924 0.00934 -0.00349 0.00000 -0.00179 80 2S 0.05356 -0.02657 0.05080 0.00000 0.00239 81 2PX 0.11797 -0.08532 0.05174 0.00000 0.00396 82 2PY -0.09224 0.05940 -0.07815 0.00000 -0.00163 83 2PZ 0.00000 0.00000 0.00000 0.17334 0.00000 84 3S 0.04323 -0.03216 0.03442 0.00000 0.00167 85 3PX 0.05056 -0.04989 -0.00707 0.00000 0.00197 86 3PY -0.01569 0.01933 -0.04819 0.00000 -0.00612 87 3PZ 0.00000 0.00000 0.00000 0.16698 0.00000 88 13 C 1S 0.00177 -0.00850 0.00892 0.00000 0.00068 89 2S -0.03798 0.01056 -0.03724 0.00000 -0.00103 90 2PX -0.00533 0.01688 0.00839 0.00000 -0.00127 91 2PY 0.02801 -0.02564 0.03732 0.00000 0.00017 92 2PZ 0.00000 0.00000 0.00000 -0.02388 0.00000 93 3S -0.05519 0.01297 -0.02832 0.00000 0.00293 94 3PX -0.01362 0.01722 0.02031 0.00000 0.00034 95 3PY 0.02331 -0.02073 0.01941 0.00000 -0.00475 96 3PZ 0.00000 0.00000 0.00000 -0.04253 0.00000 97 14 H 1S 0.10951 -0.00319 -0.17338 0.00000 -0.00060 98 2S 0.02999 -0.00314 -0.10620 0.00000 0.00981 99 15 H 1S -0.02219 0.02642 0.02541 0.00000 -0.00142 100 2S -0.02081 0.02427 0.00594 0.00000 -0.00243 101 16 H 1S -0.00089 -0.01987 -0.00335 0.00000 0.00013 102 2S 0.00439 -0.01714 0.01283 0.00000 0.00067 103 17 C 1S -0.01752 0.00065 -0.00967 0.00000 -0.00130 104 2S 0.01782 0.00049 0.00788 0.00000 0.00126 105 2PX -0.01279 0.01208 -0.01262 0.00000 -0.00268 106 2PY -0.04176 -0.00459 -0.01773 0.00000 -0.00466 107 2PZ 0.00000 0.00000 0.00000 0.00563 0.00000 108 3S 0.02852 0.00345 0.00700 0.00000 0.00657 109 3PX 0.00047 0.00988 -0.00005 0.00000 0.00071 110 3PY -0.02561 -0.00567 -0.00757 0.00000 -0.00634 111 3PZ 0.00000 0.00000 0.00000 0.00955 0.00000 112 18 C 1S 0.01306 0.00550 0.00380 0.00000 -0.00152 113 2S -0.01413 -0.00420 -0.00686 0.00000 0.00244 114 2PX -0.00195 -0.01497 0.00507 0.00000 0.00171 115 2PY 0.03233 0.01764 0.01390 0.00000 -0.00317 116 2PZ 0.00000 0.00000 0.00000 0.05414 0.00000 117 3S -0.03260 -0.01117 -0.01618 0.00000 0.00519 118 3PX 0.00740 -0.00653 0.00893 0.00000 0.00432 119 3PY 0.02525 0.01192 0.01246 0.00000 -0.00171 120 3PZ 0.00000 0.00000 0.00000 0.06599 0.00000 121 19 H 1S 0.01235 0.00223 0.00717 0.00000 0.00028 122 2S 0.01192 0.00342 0.00571 0.00000 -0.00181 123 20 H 1S -0.00976 -0.00816 -0.00118 0.00000 -0.00115 124 2S -0.00856 -0.00553 -0.00097 0.00000 -0.00088 76 77 78 79 80 76 2S 0.07937 77 11 H 1S -0.00804 0.22378 78 2S -0.00325 0.12969 0.08267 79 12 C 1S -0.00105 -0.00141 -0.00186 2.05086 80 2S -0.00004 0.00225 0.00365 -0.01564 0.23494 81 2PX 0.00110 0.00412 0.00692 0.00141 0.00095 82 2PY 0.00438 -0.00217 -0.00319 0.00014 0.00333 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00241 0.00357 0.00465 -0.24688 0.23281 85 3PX 0.00234 0.00450 0.00607 -0.01126 -0.02414 86 3PY 0.00218 -0.00134 -0.00394 -0.00763 -0.00891 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00047 -0.00027 -0.00043 0.01533 -0.03443 89 2S 0.00097 0.00023 -0.00004 -0.03469 0.04576 90 2PX -0.00022 -0.00002 -0.00041 0.00426 -0.00604 91 2PY -0.00274 -0.00084 -0.00117 0.07313 -0.12521 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00026 0.00006 0.00096 0.02154 0.04901 94 3PX -0.00010 -0.00062 -0.00102 0.00317 0.02364 95 3PY -0.00249 -0.00205 -0.00400 0.00547 -0.04685 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00950 -0.00138 -0.00255 0.01137 -0.02275 98 2S 0.01131 -0.00228 -0.00143 0.01226 -0.01485 99 15 H 1S -0.00230 -0.00171 -0.00280 -0.06523 0.10460 100 2S -0.00130 -0.00279 -0.00414 -0.00889 0.02792 101 16 H 1S -0.00184 0.00026 0.00050 0.01137 -0.02235 102 2S -0.00247 0.00066 0.00118 0.01303 -0.01547 103 17 C 1S -0.00133 -0.00118 -0.00174 0.00148 -0.00516 104 2S 0.00116 0.00159 0.00282 -0.00345 0.00710 105 2PX -0.00550 0.00380 0.00700 0.00481 -0.00880 106 2PY -0.00674 -0.00014 -0.00166 0.00680 -0.01449 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00740 0.00543 0.00755 -0.00411 0.00739 109 3PX -0.00344 0.00593 0.00919 -0.00223 0.00117 110 3PY -0.00805 -0.00211 -0.00249 0.00282 -0.00571 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00410 0.00336 0.00713 -0.00076 0.00122 113 2S 0.00543 -0.00420 -0.00867 0.00125 -0.00231 114 2PX 0.00574 -0.00517 -0.01077 -0.00266 0.00427 115 2PY -0.00939 0.01107 0.02099 -0.00073 0.00150 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00637 -0.01750 -0.01737 0.00595 -0.00869 118 3PX 0.00454 -0.00469 -0.00486 -0.00433 0.00930 119 3PY -0.00275 0.01157 0.01319 0.00026 0.00118 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00018 0.00030 0.00136 -0.00167 0.00265 122 2S -0.00256 0.00025 0.00215 -0.00194 0.00269 123 20 H 1S -0.00125 -0.00175 -0.00378 -0.00024 -0.00023 124 2S -0.00148 -0.00177 -0.00357 0.00006 -0.00120 81 82 83 84 85 81 2PX 0.36450 82 2PY 0.00083 0.36523 83 2PZ 0.00000 0.00000 0.25489 84 3S -0.00293 -0.00359 0.00000 0.27061 85 3PX 0.20862 0.02820 0.00000 -0.01609 0.13754 86 3PY 0.02761 0.16172 0.00000 -0.00638 0.03177 87 3PZ 0.00000 0.00000 0.24101 0.00000 0.00000 88 13 C 1S -0.00408 -0.07283 0.00000 0.02028 0.00071 89 2S 0.00817 0.12370 0.00000 0.04528 0.02839 90 2PX 0.01097 -0.02221 0.00000 -0.03000 -0.03247 91 2PY -0.01417 -0.28111 0.00000 -0.13059 -0.00859 92 2PZ 0.00000 0.00000 0.14302 0.00000 0.00000 93 3S -0.00552 0.15334 0.00000 0.03036 0.01353 94 3PX -0.02910 0.00750 0.00000 0.00626 -0.04962 95 3PY 0.01506 -0.13635 0.00000 -0.03857 0.01390 96 3PZ 0.00000 0.00000 0.11825 0.00000 0.00000 97 14 H 1S -0.02306 0.03206 0.00000 -0.01226 0.01417 98 2S -0.03247 0.03558 0.00000 -0.01034 -0.00150 99 15 H 1S -0.22326 -0.11367 0.00000 0.11285 -0.15095 100 2S -0.14763 -0.07683 0.00000 0.03093 -0.09480 101 16 H 1S 0.01303 -0.03810 0.00000 -0.01317 0.04096 102 2S 0.01098 -0.04759 0.00000 -0.01112 0.02189 103 17 C 1S -0.00170 -0.00826 0.00000 0.01122 0.01134 104 2S 0.00148 0.01316 0.00000 -0.00900 -0.01084 105 2PX -0.00213 -0.01782 0.00000 -0.00563 0.01276 106 2PY -0.00519 -0.02873 0.00000 0.00345 0.01511 107 2PZ 0.00000 0.00000 -0.00668 0.00000 0.00000 108 3S 0.01390 0.02889 0.00000 -0.01067 -0.00311 109 3PX -0.00144 -0.00689 0.00000 -0.00067 0.00362 110 3PY -0.00899 -0.01879 0.00000 0.00120 0.00151 111 3PZ 0.00000 0.00000 -0.01033 0.00000 0.00000 112 18 C 1S 0.00101 0.00210 0.00000 0.00282 -0.00042 113 2S -0.00139 -0.00318 0.00000 0.00060 0.00032 114 2PX 0.00096 0.01045 0.00000 0.01124 -0.00459 115 2PY 0.00155 -0.00126 0.00000 -0.00068 0.00241 116 2PZ 0.00000 0.00000 0.01009 0.00000 0.00000 117 3S -0.00738 -0.01298 0.00000 -0.00353 0.00108 118 3PX 0.00600 0.01522 0.00000 0.00799 -0.00283 119 3PY 0.00469 -0.00028 0.00000 0.00046 0.00115 120 3PZ 0.00000 0.00000 0.01664 0.00000 0.00000 121 19 H 1S 0.00120 0.00485 0.00000 0.00583 -0.00102 122 2S 0.00069 0.00595 0.00000 0.00511 -0.00081 123 20 H 1S 0.00007 -0.00035 0.00000 0.00049 -0.00082 124 2S 0.00170 -0.00440 0.00000 0.00232 0.00326 86 87 88 89 90 86 3PY 0.08147 87 3PZ 0.00000 0.23103 88 13 C 1S -0.00294 0.00000 2.05123 89 2S 0.04200 0.00000 -0.01630 0.23956 90 2PX -0.02977 0.00000 0.00012 0.00508 0.37435 91 2PY -0.12808 0.00000 -0.00033 -0.00107 0.00355 92 2PZ 0.00000 0.12153 0.00000 0.00000 0.00000 93 3S 0.04970 0.00000 -0.24803 0.22263 -0.01086 94 3PX -0.00974 0.00000 -0.00906 -0.03114 0.19897 95 3PY -0.05601 0.00000 0.01078 0.01085 -0.03714 96 3PZ 0.00000 0.09987 0.00000 0.00000 0.00000 97 14 H 1S 0.03532 0.00000 -0.00656 0.01321 0.00044 98 2S 0.02446 0.00000 -0.00466 0.00625 0.00605 99 15 H 1S -0.07307 0.00000 0.01145 -0.02179 0.01839 100 2S -0.04707 0.00000 0.01346 -0.01598 0.01842 101 16 H 1S -0.01311 0.00000 -0.06549 0.10564 -0.20876 102 2S -0.01760 0.00000 -0.00850 0.02607 -0.13668 103 17 C 1S -0.00086 0.00000 -0.00270 0.00705 0.00699 104 2S 0.00338 0.00000 0.00565 -0.01290 -0.01348 105 2PX -0.02101 0.00000 -0.00798 0.01739 0.01894 106 2PY -0.01334 0.00000 -0.00914 0.01983 0.03016 107 2PZ 0.00000 -0.01155 0.00000 0.00000 0.00000 108 3S 0.01187 0.00000 0.00448 -0.00258 -0.02029 109 3PX -0.01282 0.00000 -0.00753 0.01339 0.01827 110 3PY -0.00930 0.00000 0.00006 -0.00159 0.01600 111 3PZ 0.00000 -0.01402 0.00000 0.00000 0.00000 112 18 C 1S 0.00116 0.00000 0.00179 -0.00410 -0.00632 113 2S -0.00067 0.00000 -0.00431 0.00788 0.01196 114 2PX 0.01924 0.00000 0.00631 -0.01178 -0.01866 115 2PY -0.00719 0.00000 0.00232 -0.00263 -0.00750 116 2PZ 0.00000 0.01375 0.00000 0.00000 0.00000 117 3S -0.00595 0.00000 -0.00491 0.00747 0.02209 118 3PX 0.01310 0.00000 0.00385 -0.00794 -0.01341 119 3PY -0.00182 0.00000 -0.00006 0.00169 -0.00397 120 3PZ 0.00000 0.02052 0.00000 0.00000 0.00000 121 19 H 1S 0.00535 0.00000 0.00291 -0.00433 -0.00898 122 2S 0.00483 0.00000 0.00384 -0.00628 -0.01201 123 20 H 1S 0.00398 0.00000 0.00218 -0.00440 -0.00437 124 2S 0.00087 0.00000 -0.00181 0.00262 -0.00406 91 92 93 94 95 91 2PY 0.36988 92 2PZ 0.00000 0.24998 93 3S -0.02329 0.00000 0.26102 94 3PX -0.04803 0.00000 -0.01674 0.13359 95 3PY 0.17658 0.00000 -0.00788 -0.04943 0.09826 96 3PZ 0.00000 0.23036 0.00000 0.00000 0.00000 97 14 H 1S -0.02854 0.00000 0.00154 -0.01495 -0.01560 98 2S -0.03375 0.00000 0.00614 0.00006 -0.02243 99 15 H 1S 0.03886 0.00000 -0.02508 0.03742 0.01139 100 2S 0.05327 0.00000 -0.02260 0.01976 0.01961 101 16 H 1S 0.13688 0.00000 0.10158 -0.14953 0.09381 102 2S 0.08370 0.00000 0.02438 -0.09043 0.05555 103 17 C 1S 0.00945 0.00000 -0.01932 -0.01485 0.01126 104 2S -0.01734 0.00000 0.02437 0.02069 -0.02038 105 2PX 0.02272 0.00000 -0.00994 -0.01847 0.00777 106 2PY 0.02732 0.00000 -0.01878 -0.01669 0.03943 107 2PZ 0.00000 0.00411 0.00000 0.00000 0.00000 108 3S -0.02361 0.00000 0.03457 0.01657 -0.02405 109 3PX 0.00968 0.00000 -0.00103 -0.00487 -0.00296 110 3PY 0.00818 0.00000 -0.01470 -0.00214 0.01577 111 3PZ 0.00000 -0.00963 0.00000 0.00000 0.00000 112 18 C 1S -0.00420 0.00000 -0.00278 -0.00070 -0.00206 113 2S 0.00751 0.00000 0.00240 0.00107 0.00958 114 2PX -0.01539 0.00000 -0.01329 -0.00303 0.00342 115 2PY -0.00063 0.00000 -0.02273 -0.01738 -0.01163 116 2PZ 0.00000 -0.05301 0.00000 0.00000 0.00000 117 3S 0.01582 0.00000 -0.00286 0.00120 0.01504 118 3PX -0.02069 0.00000 -0.00264 0.00186 -0.00952 119 3PY 0.00472 0.00000 -0.00945 -0.00893 -0.00280 120 3PZ 0.00000 -0.06019 0.00000 0.00000 0.00000 121 19 H 1S -0.00607 0.00000 -0.01525 -0.00893 -0.00228 122 2S -0.00863 0.00000 -0.01083 -0.00663 -0.00436 123 20 H 1S -0.00664 0.00000 0.00442 0.00526 0.00761 124 2S 0.00220 0.00000 0.00055 -0.00413 0.01100 96 97 98 99 100 96 3PZ 0.21573 97 14 H 1S 0.00000 0.22293 98 2S 0.00000 0.12650 0.08029 99 15 H 1S 0.00000 -0.01794 -0.00584 0.22385 100 2S 0.00000 -0.00594 -0.00168 0.12987 0.08289 101 16 H 1S 0.00000 -0.00904 -0.01653 -0.01789 -0.00538 102 2S 0.00000 -0.01637 -0.01569 -0.00657 -0.00161 103 17 C 1S 0.00000 -0.00136 -0.00371 0.00335 0.00698 104 2S 0.00000 0.00218 0.00496 -0.00429 -0.00860 105 2PX 0.00000 -0.00155 -0.00556 0.00561 0.01144 106 2PY 0.00000 -0.00265 -0.00833 0.01092 0.02048 107 2PZ -0.00525 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00506 0.00585 -0.01676 -0.01674 109 3PX 0.00000 -0.00402 -0.00438 0.00526 0.00545 110 3PY 0.00000 -0.00152 -0.00228 0.01090 0.01256 111 3PZ -0.01645 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 -0.00132 -0.00137 -0.00124 -0.00184 113 2S 0.00000 0.00134 0.00128 0.00174 0.00300 114 2PX 0.00000 0.00240 0.00512 -0.00392 -0.00715 115 2PY 0.00000 -0.00470 -0.00691 -0.00016 -0.00168 116 2PZ -0.06167 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00649 0.00765 0.00544 0.00771 118 3PX 0.00000 -0.00108 0.00284 -0.00589 -0.00927 119 3PY 0.00000 -0.00616 -0.00811 -0.00187 -0.00233 120 3PZ -0.06790 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.00123 -0.00137 -0.00184 -0.00387 122 2S 0.00000 -0.00105 -0.00168 -0.00197 -0.00371 123 20 H 1S 0.00000 0.00031 0.00025 0.00018 0.00124 124 2S 0.00000 -0.00165 -0.00235 0.00031 0.00213 101 102 103 104 105 101 16 H 1S 0.22240 102 2S 0.12385 0.07672 103 17 C 1S 0.00442 -0.00246 2.05086 104 2S -0.00745 0.00375 -0.01582 0.23258 105 2PX 0.01240 0.00085 -0.00238 0.00597 0.36206 106 2PY 0.01464 0.00535 -0.00430 0.00668 -0.01610 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00229 0.00460 -0.24124 0.23854 0.01050 109 3PX 0.00220 -0.00232 -0.00931 -0.01313 0.17528 110 3PY 0.00019 0.00237 0.00906 0.02163 -0.03825 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S -0.00044 0.00167 0.01637 -0.03549 -0.07405 113 2S 0.00012 -0.00385 -0.03552 0.04654 0.12572 114 2PX -0.00513 -0.00188 0.07401 -0.12576 -0.27605 115 2PY 0.00258 0.00097 -0.00460 0.00673 0.02502 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00108 -0.00513 0.01769 0.04522 0.14251 118 3PX -0.00714 -0.00243 0.00269 -0.04167 -0.13115 119 3PY 0.00299 -0.00029 -0.00362 -0.01570 0.00848 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S -0.00183 -0.00280 0.01165 -0.02386 -0.03798 122 2S -0.00135 -0.00092 0.01397 -0.01842 -0.04832 123 20 H 1S 0.00145 0.00666 -0.06865 0.11179 -0.14834 124 2S 0.00776 0.00694 -0.01091 0.03267 -0.09465 106 107 108 109 110 106 2PY 0.34129 107 2PZ 0.00000 0.25638 108 3S 0.00368 0.00000 0.28408 109 3PX -0.03975 0.00000 -0.00466 0.09654 110 3PY 0.18529 0.00000 0.01063 -0.03902 0.11197 111 3PZ 0.00000 0.24981 0.00000 0.00000 0.00000 112 18 C 1S -0.00237 0.00000 0.01702 -0.00277 -0.00303 113 2S 0.00274 0.00000 0.04618 0.04136 -0.01784 114 2PX -0.01587 0.00000 -0.14127 -0.13002 -0.00545 115 2PY 0.02209 0.00000 0.05000 0.04639 -0.02366 116 2PZ 0.00000 0.23413 0.00000 0.00000 0.00000 117 3S 0.04798 0.00000 0.03306 0.04082 0.00636 118 3PX -0.04377 0.00000 -0.04026 -0.05610 -0.02515 119 3PY -0.02495 0.00000 0.00752 0.02528 -0.03662 120 3PZ 0.00000 0.22852 0.00000 0.00000 0.00000 121 19 H 1S -0.01161 0.00000 -0.00950 -0.00756 -0.03306 122 2S -0.00748 0.00000 -0.00889 -0.01293 -0.01745 123 20 H 1S 0.19431 0.00000 0.11435 -0.09842 0.12786 124 2S 0.12630 0.00000 0.02869 -0.06065 0.08006 111 112 113 114 115 111 3PZ 0.24632 112 18 C 1S 0.00000 2.05085 113 2S 0.00000 -0.01587 0.23273 114 2PX 0.00000 0.00211 -0.00543 0.36269 115 2PY 0.00000 -0.00428 0.00631 0.01496 0.34038 116 2PZ 0.22813 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.23994 0.23674 -0.01067 0.00761 118 3PX 0.00000 0.00953 0.01384 0.17746 0.04036 119 3PY 0.00000 0.00799 0.02201 0.03882 0.18060 120 3PZ 0.22523 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.06865 0.11165 0.15389 0.18965 122 2S 0.00000 -0.01074 0.03236 0.09810 0.12400 123 20 H 1S 0.00000 0.01162 -0.02381 0.03768 -0.01293 124 2S 0.00000 0.01384 -0.01814 0.04821 -0.00982 116 117 118 119 120 116 2PZ 0.25676 117 3S 0.00000 0.28073 118 3PX 0.00000 0.00471 0.09879 119 3PY 0.00000 0.01294 0.04002 0.10762 120 3PZ 0.25092 0.00000 0.00000 0.00000 0.24837 121 19 H 1S 0.00000 0.11534 0.10240 0.12427 0.00000 122 2S 0.00000 0.02962 0.06316 0.07790 0.00000 123 20 H 1S 0.00000 -0.00873 0.00632 -0.03409 0.00000 124 2S 0.00000 -0.00799 0.01222 -0.01888 0.00000 121 122 123 124 121 19 H 1S 0.22003 122 2S 0.12316 0.07544 123 20 H 1S -0.01242 -0.00038 0.22011 124 2S -0.00060 0.00433 0.12302 0.07513 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05186 2 2S -0.00315 0.24117 3 2PX 0.00000 0.00000 0.38373 4 2PY 0.00000 0.00000 0.00000 0.37216 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25264 6 3S -0.04678 0.17926 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11572 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10073 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12968 10 2 C 1S 0.00000 -0.00055 -0.00211 -0.00055 0.00000 11 2S -0.00058 0.00943 0.02778 0.00709 0.00000 12 2PX -0.00214 0.02849 0.05616 0.02115 0.00000 13 2PY -0.00043 0.00592 0.01707 -0.00059 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.01906 15 3S 0.00227 0.01416 0.02350 0.01065 0.00000 16 3PX -0.00100 0.02239 0.01071 0.01079 0.00000 17 3PY 0.00026 0.01052 0.00331 -0.01115 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.03847 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 -0.00004 -0.00020 0.00000 0.00000 21 2PX 0.00000 -0.00021 -0.00078 0.00001 0.00000 22 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00001 -0.00156 -0.00220 0.00001 0.00000 25 3PX 0.00011 -0.00546 -0.00542 0.00050 0.00000 26 3PY -0.00002 0.00017 -0.00031 0.00115 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 31 2PY 0.00000 0.00000 -0.00002 0.00001 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 33 3S 0.00000 0.00014 -0.00081 -0.00048 0.00000 34 3PX 0.00002 0.00085 -0.00004 -0.00095 0.00000 35 3PY -0.00002 0.00039 -0.00065 0.00005 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 -0.00002 -0.00002 -0.00011 0.00000 39 2PX 0.00000 -0.00004 -0.00002 -0.00015 0.00000 40 2PY 0.00000 -0.00009 -0.00004 -0.00032 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 42 3S 0.00000 -0.00166 -0.00009 -0.00133 0.00000 43 3PX 0.00006 -0.00059 -0.00013 -0.00157 0.00000 44 3PY 0.00012 -0.00428 0.00069 -0.00410 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00066 46 6 C 1S 0.00000 -0.00032 0.00000 -0.00164 0.00000 47 2S -0.00032 0.00631 0.00003 0.02606 0.00000 48 2PX 0.00000 0.00003 0.00072 0.00008 0.00000 49 2PY -0.00164 0.02579 0.00018 0.07856 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00970 51 3S 0.00108 0.01400 0.00022 0.03060 0.00000 52 3PX 0.00000 0.00046 -0.00656 0.00012 0.00000 53 3PY -0.00036 0.02220 0.00037 0.02825 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02129 55 7 H 1S -0.00214 0.02833 0.06472 0.02550 0.00000 56 2S -0.00076 0.01164 0.02898 0.01043 0.00000 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.00001 0.00013 -0.00001 0.00000 63 3PX 0.00000 -0.00002 0.00014 -0.00003 0.00000 64 3PY 0.00000 0.00000 0.00003 0.00001 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00003 0.00001 0.00021 0.00000 77 11 H 1S 0.00000 -0.00011 -0.00010 -0.00040 0.00000 78 2S 0.00016 -0.00140 -0.00081 -0.00454 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00001 0.00003 0.00002 0.00000 109 3PX 0.00000 0.00003 0.00006 0.00008 0.00000 110 3PY 0.00000 0.00000 0.00002 -0.00001 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00001 -0.00001 -0.00003 0.00000 114 2PX 0.00000 -0.00002 -0.00003 -0.00005 0.00000 115 2PY 0.00000 -0.00003 -0.00007 -0.00008 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00002 -0.00018 -0.00051 -0.00079 0.00000 118 3PX 0.00004 -0.00067 -0.00040 -0.00050 0.00000 119 3PY 0.00001 -0.00009 -0.00109 -0.00065 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00002 -0.00003 0.00002 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.26463 7 3PX 0.00000 0.14076 8 3PY 0.00000 0.00000 0.10020 9 3PZ 0.00000 0.00000 0.00000 0.20957 10 2 C 1S -0.00007 -0.00149 0.00025 0.00000 2.05231 11 2S 0.02072 0.02790 -0.00141 0.00000 -0.00331 12 2PX 0.02662 0.01260 0.00796 0.00000 0.00000 13 2PY -0.00219 -0.00166 -0.00389 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.03965 0.00000 15 3S 0.01770 0.02187 0.00443 0.00000 -0.04536 16 3PX 0.01123 -0.00058 0.00635 0.00000 0.00000 17 3PY -0.00605 -0.01324 -0.02564 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.08662 0.00000 19 3 C 1S 0.00002 0.00015 0.00000 0.00000 0.00000 20 2S -0.00130 -0.00373 -0.00007 0.00000 -0.00049 21 2PX -0.00345 -0.00779 0.00016 0.00000 -0.00163 22 2PY -0.00009 -0.00026 0.00027 0.00000 -0.00068 23 2PZ 0.00000 0.00000 0.00000 -0.00044 0.00000 24 3S -0.00702 -0.00785 -0.00012 0.00000 0.00224 25 3PX -0.00919 -0.00625 0.00141 0.00000 -0.00239 26 3PY -0.00027 -0.00180 0.00365 0.00000 0.00056 27 3PZ 0.00000 0.00000 0.00000 -0.00371 0.00000 28 4 C 1S 0.00000 -0.00001 0.00002 0.00000 0.00000 29 2S 0.00019 0.00061 -0.00012 0.00000 0.00000 30 2PX -0.00093 -0.00047 -0.00076 0.00000 0.00000 31 2PY -0.00007 -0.00029 0.00005 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 33 3S 0.00141 -0.00304 -0.00178 0.00000 0.00003 34 3PX -0.00182 -0.00274 -0.00526 0.00000 0.00020 35 3PY 0.00048 -0.00375 0.00010 0.00000 0.00009 36 3PZ 0.00000 0.00000 0.00000 -0.00628 0.00000 37 5 C 1S 0.00000 0.00001 0.00017 0.00000 0.00000 38 2S -0.00171 -0.00140 -0.00364 0.00000 0.00000 39 2PX -0.00057 -0.00018 -0.00180 0.00000 0.00000 40 2PY -0.00109 0.00047 -0.00369 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 42 3S -0.00743 -0.00114 -0.00523 0.00000 -0.00001 43 3PX -0.00146 0.00039 -0.00451 0.00000 0.00000 44 3PY -0.00646 0.00544 -0.00594 0.00000 -0.00003 45 3PZ 0.00000 0.00000 0.00000 -0.00598 0.00000 46 6 C 1S 0.00116 -0.00001 -0.00070 0.00000 0.00000 47 2S 0.01534 -0.00042 0.02431 0.00000 0.00000 48 2PX -0.00008 -0.00582 -0.00024 0.00000 0.00000 49 2PY 0.03581 -0.00015 0.02986 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.02058 0.00000 51 3S 0.01696 -0.00012 0.02359 0.00000 0.00010 52 3PX 0.00022 -0.02623 -0.00028 0.00000 0.00009 53 3PY 0.03051 0.00020 0.00950 0.00000 0.00027 54 3PZ 0.00000 0.00000 0.00000 0.04289 0.00000 55 7 H 1S 0.03699 0.06893 0.02674 0.00000 0.00000 56 2S 0.01536 0.04445 0.01688 0.00000 0.00013 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00001 0.00005 0.00002 0.00000 0.00000 59 2PX 0.00006 0.00024 0.00006 0.00000 0.00000 60 2PY 0.00000 -0.00001 0.00001 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 62 3S 0.00024 0.00169 -0.00001 0.00000 -0.00006 63 3PX 0.00045 0.00254 0.00009 0.00000 0.00001 64 3PY -0.00003 0.00013 0.00031 0.00000 -0.00001 65 3PZ 0.00000 0.00000 0.00000 -0.00087 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00001 0.00001 0.00001 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00006 0.00000 -0.00005 0.00000 0.00000 72 3PX 0.00009 -0.00011 0.00003 0.00000 0.00000 73 3PY 0.00002 0.00004 -0.00006 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 -0.00004 0.00012 0.00000 0.00000 76 2S 0.00021 0.00001 0.00165 0.00000 0.00000 77 11 H 1S -0.00141 -0.00291 -0.00163 0.00000 0.00000 78 2S -0.00514 -0.00332 -0.00659 0.00000 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 94 3PX -0.00003 -0.00011 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00001 0.00000 0.00000 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00003 0.00000 0.00000 105 2PX 0.00001 0.00000 -0.00002 0.00000 0.00000 106 2PY 0.00003 0.00007 0.00002 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 108 3S -0.00002 0.00001 0.00032 0.00000 0.00008 109 3PX 0.00000 -0.00026 0.00046 0.00000 0.00021 110 3PY 0.00026 0.00048 0.00008 0.00000 0.00010 111 3PZ 0.00000 0.00000 0.00000 -0.00081 0.00000 112 18 C 1S -0.00005 -0.00010 0.00009 0.00000 0.00000 113 2S 0.00080 0.00132 -0.00148 0.00000 -0.00012 114 2PX 0.00032 0.00061 -0.00036 0.00000 -0.00007 115 2PY 0.00072 0.00133 -0.00240 0.00000 -0.00069 116 2PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 117 3S 0.00359 0.00250 -0.00473 0.00000 0.00036 118 3PX 0.00059 0.00057 0.00096 0.00000 0.00003 119 3PY 0.00242 0.00069 -0.00348 0.00000 -0.00077 120 3PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 121 19 H 1S 0.00003 0.00004 0.00017 0.00000 0.00000 122 2S -0.00002 -0.00022 0.00147 0.00000 0.00007 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00001 -0.00002 -0.00001 0.00000 0.00000 11 12 13 14 15 11 2S 0.24488 12 2PX 0.00000 0.40630 13 2PY 0.00000 0.00000 0.34644 14 2PZ 0.00000 0.00000 0.00000 0.26826 15 3S 0.16989 0.00000 0.00000 0.00000 0.24839 16 3PX 0.00000 0.08061 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.13225 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.13106 0.00000 19 3 C 1S -0.00049 -0.00160 -0.00070 0.00000 0.00126 20 2S 0.00878 0.02162 0.00951 0.00000 0.01091 21 2PX 0.02330 0.03977 0.02836 0.00000 0.02031 22 2PY 0.00935 0.02392 0.00200 0.00000 0.00684 23 2PZ 0.00000 0.00000 0.00000 0.01177 0.00000 24 3S 0.00957 0.02214 0.01114 0.00000 -0.00242 25 3PX 0.03546 0.01139 0.00836 0.00000 0.02195 26 3PY 0.00190 0.01157 -0.00969 0.00000 -0.00764 27 3PZ 0.00000 0.00000 0.00000 0.02185 0.00000 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S -0.00003 -0.00005 -0.00011 0.00000 -0.00054 30 2PX -0.00003 -0.00003 -0.00008 0.00000 0.00026 31 2PY -0.00015 -0.00017 -0.00033 0.00000 -0.00116 32 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 33 3S -0.00143 -0.00036 0.00033 0.00000 -0.00564 34 3PX -0.00303 -0.00062 0.00111 0.00000 -0.00144 35 3PY -0.00223 -0.00060 0.00015 0.00000 -0.00569 36 3PZ 0.00000 0.00000 0.00000 -0.00044 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 -0.00001 0.00000 0.00033 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 40 2PY -0.00001 0.00000 -0.00006 0.00000 -0.00125 41 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 42 3S 0.00035 -0.00002 -0.00141 0.00000 0.00325 43 3PX 0.00002 -0.00011 0.00000 0.00000 0.00003 44 3PY 0.00102 -0.00001 -0.00207 0.00000 -0.00242 45 3PZ 0.00000 0.00000 0.00000 -0.00128 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 47 2S -0.00003 -0.00006 -0.00012 0.00000 -0.00226 48 2PX -0.00004 -0.00004 -0.00007 0.00000 -0.00053 49 2PY -0.00017 -0.00023 -0.00029 0.00000 -0.00254 50 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 51 3S -0.00238 -0.00076 -0.00058 0.00000 -0.01100 52 3PX -0.00187 -0.00044 0.00144 0.00000 -0.00335 53 3PY -0.00417 -0.00222 -0.00264 0.00000 -0.00766 54 3PZ 0.00000 0.00000 0.00000 -0.00111 0.00000 55 7 H 1S -0.00014 -0.00064 0.00000 0.00000 -0.00065 56 2S -0.00142 -0.00663 0.00000 0.00000 -0.00206 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 58 2S -0.00011 -0.00036 0.00000 0.00000 -0.00034 59 2PX -0.00035 -0.00115 0.00000 0.00000 -0.00301 60 2PY 0.00000 0.00000 -0.00007 0.00000 -0.00002 61 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 62 3S 0.00003 -0.00348 0.00002 0.00000 0.00252 63 3PX -0.00051 -0.00332 0.00014 0.00000 0.00206 64 3PY 0.00007 0.00005 -0.00065 0.00000 -0.00007 65 3PZ 0.00000 0.00000 0.00000 -0.00147 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 68 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00005 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.00001 0.00000 0.00005 0.00000 -0.00023 72 3PX 0.00001 0.00003 0.00011 0.00000 -0.00011 73 3PY -0.00002 -0.00002 0.00004 0.00000 0.00058 74 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 76 2S 0.00001 0.00000 0.00000 0.00000 0.00025 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 78 2S 0.00005 0.00014 0.00015 0.00000 0.00037 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00001 0.00000 0.00000 0.00012 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 86 3PY 0.00000 0.00001 0.00000 0.00000 0.00001 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00010 91 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00001 0.00006 0.00000 0.00000 0.00008 94 3PX 0.00004 0.00023 0.00000 0.00000 0.00137 95 3PY 0.00002 0.00004 0.00001 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 104 2S -0.00005 -0.00013 -0.00008 0.00000 -0.00107 105 2PX -0.00009 -0.00012 -0.00036 0.00000 -0.00399 106 2PY -0.00010 -0.00025 0.00000 0.00000 -0.00028 107 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 108 3S -0.00185 -0.00215 -0.00214 0.00000 -0.00599 109 3PX -0.00288 -0.00152 -0.00482 0.00000 -0.01216 110 3PY -0.00183 -0.00103 -0.00093 0.00000 -0.00352 111 3PZ 0.00000 0.00000 0.00000 -0.00132 0.00000 112 18 C 1S -0.00012 -0.00003 -0.00072 0.00000 0.00118 113 2S 0.00351 0.00067 0.01527 0.00000 0.00233 114 2PX 0.00136 -0.00025 0.00675 0.00000 0.00465 115 2PY 0.01424 0.00276 0.04946 0.00000 0.02118 116 2PZ 0.00000 0.00000 0.00000 0.00272 0.00000 117 3S 0.00560 0.00042 0.02449 0.00000 -0.00580 118 3PX -0.00082 0.00026 0.00380 0.00000 0.00343 119 3PY 0.01535 0.00065 0.02631 0.00000 0.02113 120 3PZ 0.00000 0.00000 0.00000 0.00559 0.00000 121 19 H 1S -0.00004 0.00000 -0.00021 0.00000 -0.00070 122 2S -0.00091 -0.00006 -0.00372 0.00000 -0.00176 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 124 2S 0.00004 0.00008 0.00011 0.00000 0.00059 16 17 18 19 20 16 3PX 0.08155 17 3PY 0.00000 0.19860 18 3PZ 0.00000 0.00000 0.20210 19 3 C 1S -0.00025 0.00012 0.00000 2.05370 20 2S 0.01193 0.00883 0.00000 -0.00319 0.24788 21 2PX 0.00514 0.01183 0.00000 0.00000 0.00000 22 2PY 0.00472 -0.00518 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.02067 0.00000 0.00000 24 3S 0.00796 0.01255 0.00000 -0.05085 0.17751 25 3PX -0.00408 -0.00616 0.00000 0.00000 0.00000 26 3PY -0.00894 -0.03262 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.04026 0.00000 0.00000 28 4 C 1S -0.00007 0.00014 0.00000 0.00000 -0.00052 29 2S 0.00100 -0.00340 0.00000 -0.00053 0.00897 30 2PX -0.00024 0.00183 0.00000 0.00000 0.00000 31 2PY -0.00003 -0.00358 0.00000 -0.00249 0.03284 32 2PZ 0.00000 0.00000 -0.00057 0.00000 0.00000 33 3S -0.00126 0.00255 0.00000 0.00170 0.01233 34 3PX 0.00049 0.01321 0.00000 0.00000 0.00001 35 3PY -0.00369 0.00187 0.00000 0.00064 0.02547 36 3PZ 0.00000 0.00000 -0.00348 0.00000 0.00000 37 5 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 38 2S 0.00000 0.00125 0.00000 0.00000 -0.00004 39 2PX -0.00017 0.00002 0.00000 0.00000 -0.00007 40 2PY -0.00001 -0.00123 0.00000 0.00000 -0.00013 41 2PZ 0.00000 0.00000 -0.00120 0.00000 0.00000 42 3S -0.00008 -0.00426 0.00000 0.00004 -0.00116 43 3PX -0.00108 0.00001 0.00000 0.00010 -0.00067 44 3PY -0.00008 -0.01059 0.00000 0.00006 -0.00273 45 3PZ 0.00000 0.00000 -0.00936 0.00000 0.00000 46 6 C 1S 0.00002 0.00017 0.00000 0.00000 0.00000 47 2S -0.00117 -0.00529 0.00000 0.00000 -0.00001 48 2PX -0.00035 0.00049 0.00000 0.00000 -0.00001 49 2PY -0.00242 -0.00473 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.00079 0.00000 0.00000 51 3S -0.00178 -0.00561 0.00000 0.00003 -0.00011 52 3PX -0.00004 0.00809 0.00000 0.00003 0.00019 53 3PY -0.00604 -0.00554 0.00000 0.00001 0.00002 54 3PZ 0.00000 0.00000 -0.00667 0.00000 0.00000 55 7 H 1S -0.00224 0.00004 0.00000 0.00000 0.00000 56 2S -0.00884 0.00004 0.00000 0.00000 0.00006 57 8 C 1S 0.00002 0.00001 0.00000 0.00000 -0.00049 58 2S -0.00039 -0.00006 0.00000 -0.00049 0.00880 59 2PX -0.00224 -0.00007 0.00000 -0.00151 0.02046 60 2PY -0.00017 -0.00053 0.00000 -0.00076 0.01036 61 2PZ 0.00000 0.00000 -0.00147 0.00000 0.00000 62 3S 0.00231 0.00009 0.00000 0.00121 0.01048 63 3PX 0.00677 0.00027 0.00000 -0.00030 0.01180 64 3PY -0.00031 -0.00417 0.00000 0.00021 0.00822 65 3PZ 0.00000 0.00000 -0.00919 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00005 -0.00005 0.00000 0.00000 -0.00004 68 2PX 0.00004 -0.00005 0.00000 0.00000 -0.00007 69 2PY 0.00014 0.00004 0.00000 0.00000 -0.00012 70 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 71 3S 0.00029 0.00047 0.00000 0.00004 -0.00102 72 3PX 0.00004 0.00086 0.00000 0.00009 -0.00062 73 3PY 0.00091 0.00083 0.00000 0.00006 -0.00252 74 3PZ 0.00000 0.00000 0.00027 0.00000 0.00000 75 10 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 76 2S -0.00001 -0.00014 0.00000 0.00000 0.00006 77 11 H 1S 0.00012 -0.00002 0.00000 0.00000 0.00000 78 2S 0.00117 0.00108 0.00000 0.00000 0.00001 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00001 0.00001 0.00000 0.00000 0.00000 81 2PX 0.00002 0.00001 0.00000 0.00000 -0.00001 82 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00023 0.00005 0.00000 0.00002 -0.00012 85 3PX -0.00009 0.00007 0.00000 0.00003 0.00013 86 3PY 0.00021 -0.00006 0.00000 0.00000 0.00002 87 3PZ 0.00000 0.00000 0.00008 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00004 0.00000 0.00000 0.00000 -0.00003 90 2PX 0.00008 0.00002 0.00000 0.00000 -0.00016 91 2PY -0.00003 0.00001 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 93 3S 0.00023 -0.00003 0.00000 0.00002 -0.00106 94 3PX 0.00209 0.00008 0.00000 0.00013 -0.00323 95 3PY 0.00002 0.00029 0.00000 0.00000 -0.00006 96 3PZ 0.00000 0.00000 -0.00071 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00004 -0.00005 0.00000 0.00000 0.00006 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00010 0.00000 0.00000 0.00000 0.00005 103 17 C 1S 0.00001 0.00016 0.00000 0.00000 0.00000 104 2S -0.00125 -0.00333 0.00000 0.00000 -0.00005 105 2PX -0.00407 -0.00474 0.00000 0.00000 -0.00002 106 2PY 0.00313 -0.00014 0.00000 0.00000 -0.00020 107 2PZ 0.00000 0.00000 -0.00114 0.00000 0.00000 108 3S -0.00494 -0.01238 0.00000 0.00010 -0.00144 109 3PX -0.00595 -0.01569 0.00000 -0.00001 -0.00013 110 3PY 0.00534 -0.00111 0.00000 0.00020 -0.00280 111 3PZ 0.00000 0.00000 -0.00774 0.00000 0.00000 112 18 C 1S -0.00041 -0.00299 0.00000 0.00000 0.00000 113 2S 0.00446 0.03458 0.00000 0.00000 -0.00005 114 2PX -0.01035 0.01060 0.00000 0.00000 -0.00002 115 2PY 0.00344 0.04145 0.00000 0.00000 -0.00019 116 2PZ 0.00000 0.00000 0.00653 0.00000 0.00000 117 3S 0.00413 0.04591 0.00000 0.00009 -0.00131 118 3PX -0.01700 0.00617 0.00000 -0.00001 -0.00016 119 3PY 0.00012 0.01855 0.00000 0.00018 -0.00247 120 3PZ 0.00000 0.00000 0.01047 0.00000 0.00000 121 19 H 1S -0.00048 -0.00319 0.00000 0.00000 0.00000 122 2S -0.00070 -0.01152 0.00000 0.00000 0.00006 123 20 H 1S 0.00000 0.00009 0.00000 0.00000 0.00000 124 2S 0.00020 0.00102 0.00000 0.00000 0.00006 21 22 23 24 25 21 2PX 0.39220 22 2PY 0.00000 0.39853 23 2PZ 0.00000 0.00000 0.28918 24 3S 0.00000 0.00000 0.00000 0.25535 25 3PX 0.12355 0.00000 0.00000 0.00000 0.17093 26 3PY 0.00000 0.12395 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.14116 0.00000 0.00000 28 4 C 1S 0.00000 -0.00237 0.00000 0.00189 0.00000 29 2S 0.00000 0.03247 0.00000 0.01410 0.00000 30 2PX 0.00154 0.00001 0.00000 0.00000 -0.01270 31 2PY 0.00002 0.09217 0.00000 0.03204 0.00000 32 2PZ 0.00000 0.00000 0.01436 0.00000 0.00000 33 3S 0.00001 0.02272 0.00000 0.01021 0.00000 34 3PX -0.00997 0.00000 0.00000 0.00000 -0.05540 35 3PY 0.00001 0.01990 0.00000 0.02274 0.00000 36 3PZ 0.00000 0.00000 0.02751 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00022 38 2S -0.00004 -0.00017 0.00000 -0.00142 -0.00332 39 2PX -0.00004 -0.00023 0.00000 -0.00066 -0.00103 40 2PY -0.00007 -0.00037 0.00000 -0.00123 0.00147 41 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 42 3S -0.00011 -0.00234 0.00000 -0.00548 -0.00223 43 3PX -0.00018 -0.00261 0.00000 -0.00131 0.00002 44 3PY 0.00062 -0.00300 0.00000 -0.00433 0.00943 45 3PZ 0.00000 0.00000 -0.00111 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 47 2S -0.00002 0.00000 0.00000 0.00003 0.00156 48 2PX -0.00003 -0.00003 0.00000 -0.00117 0.00051 49 2PY -0.00004 0.00001 0.00000 -0.00036 -0.00039 50 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 51 3S -0.00105 -0.00027 0.00000 0.00104 0.00030 52 3PX -0.00002 -0.00054 0.00000 -0.00300 -0.00020 53 3PY -0.00080 0.00013 0.00000 -0.00102 -0.00316 54 3PZ 0.00000 0.00000 -0.00114 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 56 2S 0.00031 0.00002 0.00000 0.00036 0.00164 57 8 C 1S -0.00157 -0.00073 0.00000 0.00224 -0.00208 58 2S 0.02275 0.01017 0.00000 0.00954 0.03311 59 2PX 0.03547 0.02496 0.00000 0.02054 0.00992 60 2PY 0.02990 0.00309 0.00000 0.01320 0.00939 61 2PZ 0.00000 0.00000 0.01264 0.00000 0.00000 62 3S 0.01866 0.00675 0.00000 -0.00426 0.01885 63 3PX 0.00414 0.00463 0.00000 0.00779 -0.00548 64 3PY 0.01146 -0.00432 0.00000 0.01318 -0.00640 65 3PZ 0.00000 0.00000 0.02308 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 -0.00004 0.00023 67 2S -0.00004 -0.00016 0.00000 -0.00125 -0.00336 68 2PX -0.00005 -0.00023 0.00000 -0.00065 -0.00123 69 2PY -0.00008 -0.00034 0.00000 -0.00112 0.00151 70 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 71 3S -0.00014 -0.00230 0.00000 -0.00497 -0.00228 72 3PX -0.00020 -0.00252 0.00000 -0.00123 -0.00016 73 3PY 0.00051 -0.00282 0.00000 -0.00419 0.00944 74 3PZ 0.00000 0.00000 -0.00110 0.00000 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00010 76 2S 0.00003 0.00029 0.00000 0.00031 -0.00010 77 11 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 78 2S 0.00001 0.00000 0.00000 0.00029 -0.00020 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S -0.00001 0.00000 0.00000 0.00005 0.00162 81 2PX -0.00003 -0.00002 0.00000 -0.00105 0.00057 82 2PY -0.00002 0.00001 0.00000 -0.00030 -0.00032 83 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 84 3S -0.00096 -0.00022 0.00000 0.00089 0.00130 85 3PX -0.00005 -0.00052 0.00000 -0.00278 0.00019 86 3PY -0.00064 0.00009 0.00000 -0.00086 -0.00262 87 3PZ 0.00000 0.00000 -0.00109 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00018 89 2S -0.00017 0.00000 0.00000 -0.00133 -0.00573 90 2PX -0.00066 -0.00002 0.00000 -0.00182 -0.00592 91 2PY 0.00001 0.00000 0.00000 0.00001 0.00066 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00306 -0.00011 0.00000 -0.00622 -0.01094 94 3PX -0.00710 -0.00032 0.00000 -0.00682 -0.00753 95 3PY 0.00023 0.00018 0.00000 -0.00014 0.00184 96 3PZ 0.00000 0.00000 -0.00039 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00010 98 2S 0.00004 0.00028 0.00000 0.00032 -0.00008 99 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 100 2S 0.00001 0.00000 0.00000 0.00027 -0.00021 101 16 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00002 102 2S 0.00027 0.00002 0.00000 0.00031 0.00145 103 17 C 1S 0.00000 0.00000 0.00000 0.00005 -0.00009 104 2S -0.00001 -0.00019 0.00000 -0.00169 0.00081 105 2PX 0.00000 -0.00004 0.00000 -0.00009 0.00005 106 2PY -0.00013 -0.00058 0.00000 -0.00359 0.00110 107 2PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 108 3S -0.00039 -0.00330 0.00000 -0.00650 0.00132 109 3PX -0.00023 0.00030 0.00000 0.00002 -0.00133 110 3PY -0.00168 -0.00415 0.00000 -0.00971 -0.00051 111 3PZ 0.00000 0.00000 -0.00214 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00004 -0.00010 113 2S -0.00002 -0.00019 0.00000 -0.00155 0.00094 114 2PX 0.00000 -0.00006 0.00000 -0.00016 -0.00001 115 2PY -0.00015 -0.00055 0.00000 -0.00322 0.00132 116 2PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 117 3S -0.00043 -0.00322 0.00000 -0.00525 0.00167 118 3PX -0.00017 0.00019 0.00000 0.00000 -0.00137 119 3PY -0.00183 -0.00381 0.00000 -0.00797 -0.00032 120 3PZ 0.00000 0.00000 -0.00231 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00003 0.00001 122 2S 0.00006 0.00017 0.00000 0.00057 0.00001 123 20 H 1S 0.00000 0.00000 0.00000 0.00004 0.00001 124 2S 0.00005 0.00017 0.00000 0.00059 0.00004 26 27 28 29 30 26 3PY 0.19000 27 3PZ 0.00000 0.21734 28 4 C 1S -0.00217 0.00000 2.05163 29 2S 0.04535 0.00000 -0.00312 0.24665 30 2PX 0.00000 0.00000 0.00000 0.00000 0.37993 31 2PY 0.03328 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.02786 0.00000 0.00000 0.00000 33 3S 0.00740 0.00000 -0.04576 0.16127 0.00000 34 3PX -0.00001 0.00000 0.00000 0.00000 0.12787 35 3PY 0.00356 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.05747 0.00000 0.00000 0.00000 37 5 C 1S -0.00012 0.00000 0.00000 -0.00037 -0.00138 38 2S -0.00122 0.00000 -0.00035 0.00716 0.02129 39 2PX -0.00188 0.00000 -0.00144 0.02171 0.04551 40 2PY -0.00068 0.00000 -0.00038 0.00581 0.01756 41 2PZ 0.00000 -0.00084 0.00000 0.00000 0.00000 42 3S -0.00297 0.00000 0.00074 0.01033 0.01667 43 3PX -0.00691 0.00000 -0.00004 0.00830 0.00990 44 3PY -0.00057 0.00000 -0.00043 0.00975 0.00647 45 3PZ 0.00000 -0.00618 0.00000 0.00000 0.00000 46 6 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 47 2S 0.00067 0.00000 0.00000 -0.00002 -0.00015 48 2PX -0.00015 0.00000 0.00000 -0.00015 -0.00059 49 2PY 0.00017 0.00000 0.00000 0.00000 -0.00001 50 2PZ 0.00000 -0.00109 0.00000 0.00000 0.00000 51 3S 0.00044 0.00000 0.00005 -0.00160 -0.00168 52 3PX -0.00351 0.00000 0.00024 -0.00473 -0.00573 53 3PY 0.00009 0.00000 0.00000 0.00000 -0.00010 54 3PZ 0.00000 -0.00786 0.00000 0.00000 0.00000 55 7 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 56 2S 0.00044 0.00000 0.00000 0.00000 0.00000 57 8 C 1S 0.00021 0.00000 0.00000 0.00000 0.00000 58 2S 0.00463 0.00000 0.00000 -0.00003 -0.00003 59 2PX 0.01050 0.00000 0.00000 -0.00004 -0.00002 60 2PY -0.00945 0.00000 0.00000 -0.00011 -0.00007 61 2PZ 0.00000 0.02480 0.00000 0.00000 0.00000 62 3S -0.00766 0.00000 -0.00001 -0.00035 0.00021 63 3PX -0.01023 0.00000 -0.00007 0.00104 -0.00015 64 3PY -0.03004 0.00000 0.00013 -0.00318 0.00163 65 3PZ 0.00000 0.04801 0.00000 0.00000 0.00000 66 9 C 1S -0.00015 0.00000 0.00000 -0.00036 -0.00140 67 2S -0.00076 0.00000 -0.00035 0.00722 0.02188 68 2PX -0.00189 0.00000 -0.00144 0.02168 0.04635 69 2PY -0.00025 0.00000 -0.00036 0.00559 0.01719 70 2PZ 0.00000 -0.00088 0.00000 0.00000 0.00000 71 3S -0.00216 0.00000 0.00076 0.00941 0.01647 72 3PX -0.00668 0.00000 -0.00008 0.00867 0.01016 73 3PY 0.00006 0.00000 -0.00038 0.00891 0.00601 74 3PZ 0.00000 -0.00672 0.00000 0.00000 0.00000 75 10 H 1S 0.00012 0.00000 0.00000 -0.00011 -0.00020 76 2S 0.00189 0.00000 0.00013 -0.00144 -0.00237 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00009 0.00000 0.00000 0.00005 0.00025 79 12 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 80 2S 0.00064 0.00000 0.00000 -0.00002 -0.00012 81 2PX -0.00005 0.00000 0.00000 -0.00012 -0.00050 82 2PY 0.00011 0.00000 0.00000 0.00000 -0.00001 83 2PZ 0.00000 -0.00105 0.00000 0.00000 0.00000 84 3S 0.00085 0.00000 0.00004 -0.00135 -0.00159 85 3PX -0.00293 0.00000 0.00021 -0.00421 -0.00526 86 3PY -0.00006 0.00000 0.00000 -0.00001 -0.00018 87 3PZ 0.00000 -0.00797 0.00000 0.00000 0.00000 88 13 C 1S -0.00003 0.00000 0.00000 0.00000 0.00000 89 2S 0.00027 0.00000 0.00000 0.00000 0.00000 90 2PX -0.00021 0.00000 0.00000 0.00000 -0.00001 91 2PY 0.00111 0.00000 0.00000 0.00000 -0.00001 92 2PZ 0.00000 -0.00036 0.00000 0.00000 0.00000 93 3S -0.00006 0.00000 0.00000 0.00015 -0.00079 94 3PX -0.00185 0.00000 -0.00001 0.00053 -0.00037 95 3PY 0.00323 0.00000 0.00001 -0.00008 -0.00066 96 3PZ 0.00000 -0.00308 0.00000 0.00000 0.00000 97 14 H 1S 0.00010 0.00000 0.00000 -0.00011 -0.00021 98 2S 0.00173 0.00000 0.00014 -0.00152 -0.00251 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00009 0.00000 0.00000 0.00004 0.00021 101 16 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 102 2S 0.00040 0.00000 0.00000 0.00000 0.00000 103 17 C 1S 0.00059 0.00000 0.00000 0.00000 0.00000 104 2S -0.00470 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00482 0.00000 0.00000 0.00000 0.00000 106 2PY -0.01025 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00185 0.00000 0.00000 0.00000 108 3S -0.01156 0.00000 0.00000 0.00001 0.00001 109 3PX 0.00917 0.00000 0.00000 0.00000 0.00000 110 3PY -0.01226 0.00000 0.00000 0.00002 0.00002 111 3PZ 0.00000 -0.01146 0.00000 0.00000 0.00000 112 18 C 1S 0.00060 0.00000 0.00000 0.00000 0.00000 113 2S -0.00456 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00511 0.00000 0.00000 0.00000 0.00000 115 2PY -0.00992 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 -0.00202 0.00000 0.00000 0.00000 117 3S -0.01044 0.00000 0.00000 0.00001 0.00001 118 3PX 0.00967 0.00000 0.00000 0.00000 0.00000 119 3PY -0.01102 0.00000 0.00000 0.00002 0.00003 120 3PZ 0.00000 -0.01241 0.00000 0.00000 0.00000 121 19 H 1S -0.00011 0.00000 0.00000 0.00000 0.00000 122 2S 0.00015 0.00000 0.00000 0.00000 0.00000 123 20 H 1S -0.00010 0.00000 0.00000 0.00000 0.00000 124 2S 0.00024 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.39232 32 2PZ 0.00000 0.26456 33 3S 0.00000 0.00000 0.23735 34 3PX 0.00000 0.00000 0.00000 0.18270 35 3PY 0.08675 0.00000 0.00000 0.00000 0.09062 36 3PZ 0.00000 0.12590 0.00000 0.00000 0.00000 37 5 C 1S -0.00043 0.00000 0.00208 -0.00162 -0.00096 38 2S 0.00663 0.00000 0.00815 0.03534 0.00511 39 2PX 0.02021 0.00000 0.02753 0.01933 0.01111 40 2PY 0.00001 0.00000 0.00463 0.00289 -0.00780 41 2PZ 0.00000 0.00977 0.00000 0.00000 0.00000 42 3S 0.00837 0.00000 -0.00115 0.01810 0.00630 43 3PX 0.01019 0.00000 0.01624 0.00045 0.00530 44 3PY -0.00601 0.00000 0.00735 -0.00689 -0.02117 45 3PZ 0.00000 0.02021 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00001 0.00013 0.00001 47 2S 0.00000 0.00000 -0.00194 -0.00610 -0.00009 48 2PX 0.00000 0.00000 -0.00285 -0.00665 0.00009 49 2PY 0.00000 0.00000 -0.00001 -0.00016 0.00045 50 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 3S 0.00002 0.00000 -0.00792 -0.00943 -0.00008 52 3PX 0.00012 0.00000 -0.00898 -0.00869 0.00059 53 3PY 0.00046 0.00000 0.00006 -0.00056 0.00213 54 3PZ 0.00000 -0.00081 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 56 2S 0.00000 0.00000 0.00023 -0.00011 0.00007 57 8 C 1S 0.00000 0.00000 0.00002 0.00018 0.00005 58 2S -0.00015 0.00000 -0.00119 -0.00274 -0.00188 59 2PX -0.00015 0.00000 -0.00042 -0.00044 -0.00089 60 2PY -0.00034 0.00000 0.00046 0.00090 0.00067 61 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 62 3S -0.00108 0.00000 -0.00496 -0.00138 -0.00510 63 3PX 0.00016 0.00000 -0.00121 0.00086 -0.00366 64 3PY -0.00354 0.00000 0.00236 0.01207 0.00268 65 3PZ 0.00000 -0.00058 0.00000 0.00000 0.00000 66 9 C 1S -0.00040 0.00000 0.00206 -0.00159 -0.00105 67 2S 0.00632 0.00000 0.00792 0.03501 0.00551 68 2PX 0.01941 0.00000 0.02789 0.02071 0.01034 69 2PY -0.00017 0.00000 0.00477 0.00284 -0.00858 70 2PZ 0.00000 0.01058 0.00000 0.00000 0.00000 71 3S 0.00764 0.00000 -0.00394 0.01625 0.00648 72 3PX 0.00966 0.00000 0.01704 0.00088 0.00487 73 3PY -0.00565 0.00000 0.00677 -0.00692 -0.02185 74 3PZ 0.00000 0.02272 0.00000 0.00000 0.00000 75 10 H 1S -0.00033 0.00000 -0.00166 0.00226 -0.00663 76 2S -0.00381 0.00000 -0.00505 -0.00117 -0.01228 77 11 H 1S 0.00000 0.00000 0.00002 0.00007 0.00003 78 2S 0.00001 0.00000 0.00049 0.00189 0.00013 79 12 C 1S 0.00000 0.00000 0.00001 0.00017 0.00001 80 2S 0.00000 0.00000 -0.00175 -0.00599 -0.00015 81 2PX 0.00001 0.00000 -0.00255 -0.00661 0.00008 82 2PY 0.00000 0.00000 -0.00003 -0.00028 0.00046 83 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 84 3S 0.00002 0.00000 -0.00767 -0.01107 -0.00022 85 3PX 0.00015 0.00000 -0.00866 -0.00961 0.00076 86 3PY 0.00037 0.00000 0.00005 -0.00091 0.00193 87 3PZ 0.00000 -0.00069 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00001 -0.00003 89 2S 0.00000 0.00000 0.00018 0.00090 0.00047 90 2PX -0.00001 0.00000 -0.00060 0.00011 -0.00044 91 2PY 0.00000 0.00000 -0.00045 -0.00090 0.00002 92 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 93 3S -0.00007 0.00000 0.00162 -0.00078 0.00092 94 3PX -0.00030 0.00000 -0.00220 -0.00181 -0.00318 95 3PY 0.00003 0.00000 -0.00163 -0.00483 0.00005 96 3PZ 0.00000 -0.00080 0.00000 0.00000 0.00000 97 14 H 1S -0.00032 0.00000 -0.00184 0.00203 -0.00688 98 2S -0.00379 0.00000 -0.00558 -0.00163 -0.01286 99 15 H 1S 0.00000 0.00000 0.00002 0.00006 0.00002 100 2S 0.00000 0.00000 0.00043 0.00174 0.00008 101 16 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 102 2S 0.00000 0.00000 0.00020 -0.00012 0.00005 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00002 105 2PX 0.00000 0.00000 0.00002 0.00000 0.00006 106 2PY 0.00000 0.00000 -0.00001 -0.00005 0.00006 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00005 0.00000 -0.00002 -0.00007 0.00045 109 3PX -0.00002 0.00000 0.00017 0.00009 0.00034 110 3PY 0.00015 0.00000 0.00001 -0.00018 0.00096 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 -0.00002 0.00002 114 2PX 0.00000 0.00000 0.00002 0.00000 0.00007 115 2PY 0.00000 0.00000 -0.00001 -0.00006 0.00007 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00006 0.00000 -0.00002 -0.00009 0.00054 118 3PX -0.00002 0.00000 0.00020 0.00009 0.00041 119 3PY 0.00015 0.00000 0.00000 -0.00021 0.00109 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 0.00001 -0.00007 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 -0.00002 0.00001 -0.00007 36 37 38 39 40 36 3PZ 0.18848 37 5 C 1S 0.00000 2.05155 38 2S 0.00000 -0.00319 0.24045 39 2PX 0.00000 0.00000 0.00000 0.37898 40 2PY 0.00000 0.00000 0.00000 0.00000 0.36812 41 2PZ 0.01939 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.04510 0.17629 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.07636 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.13256 45 3PZ 0.03946 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 -0.00044 -0.00148 -0.00062 47 2S 0.00000 -0.00043 0.00776 0.02112 0.00917 48 2PX 0.00000 -0.00150 0.02166 0.03695 0.02343 49 2PY 0.00000 -0.00059 0.00833 0.02392 0.00182 50 2PZ -0.00077 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00109 0.01648 0.02438 0.00658 52 3PX 0.00000 -0.00015 0.02360 0.00932 0.00473 53 3PY 0.00000 -0.00012 0.00001 0.00913 -0.00370 54 3PZ -0.00570 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00003 0.00009 0.00012 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ -0.00051 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.00000 -0.00001 -0.00001 0.00005 63 3PX 0.00000 0.00000 0.00005 0.00004 0.00013 64 3PY 0.00000 0.00000 -0.00005 -0.00004 0.00004 65 3PZ -0.00403 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 -0.00002 -0.00010 0.00000 68 2PX 0.00000 0.00000 -0.00010 -0.00043 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 70 2PZ 0.02222 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.00001 0.00033 -0.00087 0.00000 72 3PX 0.00000 0.00009 -0.00091 -0.00277 -0.00002 73 3PY 0.00000 0.00000 -0.00002 -0.00002 0.00002 74 3PZ 0.04731 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 -0.00214 0.02824 0.00017 0.08980 76 2S 0.00000 -0.00067 0.01133 0.00014 0.03981 77 11 H 1S 0.00000 0.00000 -0.00015 -0.00054 -0.00001 78 2S 0.00000 0.00019 -0.00178 -0.00537 -0.00019 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ -0.00063 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 0.00001 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00007 0.00000 86 3PY 0.00000 0.00000 0.00001 0.00003 0.00000 87 3PZ -0.00477 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.00076 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ -0.00635 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00000 0.00001 -0.00023 0.00008 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 120 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.25605 42 3S 0.00000 0.24745 43 3PX 0.00000 0.00000 0.05496 44 3PY 0.00000 0.00000 0.00000 0.16850 45 3PZ 0.13433 0.00000 0.00000 0.00000 0.22157 46 6 C 1S 0.00000 0.00140 -0.00081 0.00000 0.00000 47 2S 0.00000 0.01697 0.01205 0.01415 0.00000 48 2PX 0.00000 0.02305 0.00693 0.00868 0.00000 49 2PY 0.00000 0.01141 0.01069 -0.00686 0.00000 50 2PZ 0.01710 0.00000 0.00000 0.00000 0.03880 51 3S 0.00000 0.01920 0.01472 0.00817 0.00000 52 3PX 0.00000 0.02173 -0.00275 -0.00506 0.00000 53 3PY 0.00000 0.00434 0.00486 -0.01689 0.00000 54 3PZ 0.03946 0.00000 0.00000 0.00000 0.09205 55 7 H 1S 0.00000 -0.00001 0.00008 -0.00003 0.00000 56 2S 0.00000 0.00009 0.00070 0.00069 0.00000 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 -0.00001 0.00001 -0.00002 0.00000 59 2PX 0.00000 -0.00001 0.00003 -0.00002 0.00000 60 2PY 0.00000 0.00005 0.00013 0.00004 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 62 3S 0.00000 -0.00022 -0.00007 0.00059 0.00000 63 3PX 0.00000 0.00020 0.00000 0.00077 0.00000 64 3PY 0.00000 0.00049 0.00092 0.00089 0.00000 65 3PZ 0.00001 0.00000 0.00000 0.00000 0.00027 66 9 C 1S 0.00000 -0.00001 0.00011 0.00000 0.00000 67 2S 0.00000 0.00023 -0.00109 0.00002 0.00000 68 2PX 0.00000 -0.00068 -0.00261 0.00002 0.00000 69 2PY 0.00000 0.00000 0.00002 0.00001 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00028 71 3S 0.00000 0.00209 -0.00245 0.00001 0.00000 72 3PX 0.00000 -0.00184 -0.00291 -0.00002 0.00000 73 3PY 0.00000 -0.00002 0.00003 -0.00063 0.00000 74 3PZ -0.00029 0.00000 0.00000 0.00000 -0.00300 75 10 H 1S 0.00000 0.04043 0.00007 0.09393 0.00000 76 2S 0.00000 0.01938 0.00007 0.06130 0.00000 77 11 H 1S 0.00000 -0.00136 -0.00459 0.00064 0.00000 78 2S 0.00000 -0.00494 -0.00953 0.00046 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 81 2PX 0.00000 0.00003 0.00006 0.00001 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 84 3S 0.00000 -0.00011 -0.00009 -0.00001 0.00000 85 3PX 0.00000 0.00033 0.00096 0.00001 0.00000 86 3PY 0.00000 0.00003 0.00010 0.00004 0.00000 87 3PZ -0.00002 0.00000 0.00000 0.00000 -0.00049 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00006 0.00009 0.00002 0.00000 94 3PX 0.00000 0.00001 -0.00008 0.00004 0.00000 95 3PY 0.00000 -0.00004 0.00002 -0.00005 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00004 0.00035 -0.00011 0.00000 98 2S 0.00000 0.00034 0.00096 0.00055 0.00000 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 -0.00004 0.00000 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00002 -0.00001 -0.00004 0.00000 109 3PX 0.00000 -0.00001 0.00001 -0.00003 0.00000 110 3PY 0.00000 -0.00007 -0.00005 -0.00011 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00001 0.00000 0.00002 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00007 0.00000 0.00006 0.00000 118 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 119 3PY 0.00000 0.00022 0.00002 0.00020 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 C 1S 2.05132 47 2S -0.00301 0.23655 48 2PX 0.00000 0.00000 0.37237 49 2PY 0.00000 0.00000 0.00000 0.36720 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.25851 51 3S -0.04606 0.18575 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11802 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09324 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13693 55 7 H 1S 0.00000 -0.00011 -0.00006 -0.00037 0.00000 56 2S 0.00015 -0.00129 -0.00048 -0.00404 0.00000 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 0.00000 0.00001 0.00000 0.00000 63 3PX 0.00000 0.00001 0.00002 0.00001 0.00000 64 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 0.00000 0.00004 0.00000 0.00000 72 3PX 0.00000 -0.00001 0.00008 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 75 10 H 1S 0.00000 -0.00015 -0.00015 -0.00035 0.00000 76 2S 0.00018 -0.00170 -0.00176 -0.00321 0.00000 77 11 H 1S -0.00213 0.02806 0.07105 0.01946 0.00000 78 2S -0.00079 0.01251 0.03222 0.00882 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00001 0.00002 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 119 3PY 0.00000 0.00001 0.00001 0.00006 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.26449 52 3PX 0.00000 0.13740 53 3PY 0.00000 0.00000 0.08493 54 3PZ 0.00000 0.00000 0.00000 0.22777 55 7 H 1S -0.00061 -0.00271 -0.00166 0.00000 0.22230 56 2S -0.00218 -0.00331 -0.00568 0.00000 0.08125 57 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 60 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.00011 -0.00001 0.00001 0.00000 0.00000 63 3PX 0.00022 -0.00014 0.00026 0.00000 0.00000 64 3PY 0.00005 0.00008 -0.00008 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00001 0.00000 0.00000 68 2PX 0.00001 0.00007 0.00003 0.00000 0.00000 69 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 71 3S -0.00009 0.00040 0.00002 0.00000 0.00000 72 3PX -0.00004 0.00113 0.00010 0.00000 0.00000 73 3PY -0.00001 0.00001 0.00006 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 75 10 H 1S -0.00061 0.00171 -0.00566 0.00000 0.00000 76 2S -0.00237 0.00025 -0.00881 0.00000 0.00000 77 11 H 1S 0.04229 0.07129 0.01933 0.00000 -0.00001 78 2S 0.02113 0.04785 0.01330 0.00000 -0.00020 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 85 3PX -0.00001 -0.00005 0.00000 0.00000 0.00000 86 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00002 0.00004 -0.00001 0.00000 0.00000 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 3PX -0.00001 0.00001 -0.00008 0.00000 0.00000 110 3PY 0.00000 -0.00001 0.00001 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00001 -0.00001 0.00001 0.00000 0.00000 114 2PX 0.00000 -0.00001 0.00003 0.00000 0.00000 115 2PY 0.00000 -0.00003 0.00004 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00008 -0.00003 0.00027 0.00000 -0.00003 118 3PX 0.00000 -0.00003 0.00036 0.00000 -0.00009 119 3PY -0.00001 -0.00004 0.00055 0.00000 -0.00002 120 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00001 0.00001 0.00001 0.00000 0.00008 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.07629 57 8 C 1S 0.00000 2.05175 58 2S 0.00000 -0.00324 0.24297 59 2PX 0.00000 0.00000 0.00000 0.39567 60 2PY 0.00000 0.00000 0.00000 0.00000 0.34501 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S -0.00006 -0.04527 0.17489 0.00000 0.00000 63 3PX -0.00013 0.00000 0.00000 0.08758 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.12668 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 68 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00005 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00000 -0.00001 0.00029 -0.00003 -0.00124 72 3PX 0.00000 0.00000 0.00003 -0.00010 0.00001 73 3PY 0.00000 -0.00002 0.00084 -0.00004 -0.00194 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00008 0.00000 0.00000 0.00000 0.00000 77 11 H 1S -0.00024 0.00000 0.00000 0.00000 0.00000 78 2S -0.00035 0.00000 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 -0.00003 -0.00006 -0.00009 81 2PX 0.00000 0.00000 -0.00004 -0.00005 -0.00006 82 2PY 0.00000 0.00000 -0.00013 -0.00022 -0.00023 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00009 -0.00208 -0.00074 -0.00060 85 3PX 0.00000 0.00009 -0.00189 -0.00059 0.00128 86 3PY 0.00000 0.00024 -0.00363 -0.00215 -0.00229 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 -0.00041 -0.00168 -0.00029 89 2S 0.00000 -0.00040 0.00756 0.02493 0.00443 90 2PX 0.00000 -0.00166 0.02436 0.05484 0.01352 91 2PY 0.00000 -0.00038 0.00544 0.01729 -0.00055 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.00006 0.01721 0.02517 -0.00169 94 3PX 0.00000 -0.00150 0.02630 0.01548 -0.00117 95 3PY 0.00000 0.00020 -0.00151 0.00770 -0.00317 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00001 0.00000 0.00000 99 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00004 0.00013 0.00013 101 16 H 1S 0.00000 0.00000 -0.00011 -0.00053 0.00000 102 2S 0.00000 0.00011 -0.00122 -0.00611 0.00001 103 17 C 1S 0.00000 0.00000 -0.00013 -0.00004 -0.00072 104 2S 0.00000 -0.00012 0.00352 0.00088 0.01503 105 2PX 0.00000 -0.00009 0.00168 -0.00029 0.00791 106 2PY 0.00000 -0.00068 0.01417 0.00344 0.04760 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00002 0.00022 0.00694 0.00024 0.02479 109 3PX 0.00004 0.00006 -0.00098 -0.00007 0.00475 110 3PY 0.00000 -0.00097 0.01690 0.00051 0.02556 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00006 0.00000 -0.00005 -0.00014 -0.00007 114 2PX -0.00003 0.00000 -0.00010 -0.00014 -0.00035 115 2PY -0.00008 0.00000 -0.00010 -0.00024 0.00001 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00036 0.00009 -0.00203 -0.00213 -0.00204 118 3PX 0.00021 0.00023 -0.00318 -0.00174 -0.00481 119 3PY -0.00022 0.00010 -0.00183 -0.00092 -0.00081 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 122 2S 0.00057 0.00000 0.00004 0.00009 0.00010 123 20 H 1S 0.00000 0.00000 -0.00004 0.00000 -0.00021 124 2S 0.00000 0.00007 -0.00085 -0.00002 -0.00374 61 62 63 64 65 61 2PZ 0.26438 62 3S 0.00000 0.26132 63 3PX 0.00000 0.00000 0.09246 64 3PY 0.00000 0.00000 0.00000 0.18164 65 3PZ 0.13138 0.00000 0.00000 0.00000 0.20610 66 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00030 -0.00001 0.00113 0.00000 68 2PX 0.00000 0.00002 -0.00016 0.00003 0.00000 69 2PY 0.00000 -0.00111 -0.00002 -0.00122 0.00000 70 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00117 71 3S 0.00000 0.00304 -0.00014 -0.00346 0.00000 72 3PX 0.00000 0.00006 -0.00101 0.00002 0.00000 73 3PY 0.00000 -0.00209 -0.00018 -0.00996 0.00000 74 3PZ -0.00125 0.00000 0.00000 0.00000 -0.00949 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00003 -0.00003 -0.00005 0.00000 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 0.00002 0.00003 0.00015 0.00000 80 2S 0.00000 -0.00198 -0.00135 -0.00468 0.00000 81 2PX 0.00000 -0.00056 -0.00046 0.00034 0.00000 82 2PY 0.00000 -0.00226 -0.00267 -0.00391 0.00000 83 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00069 84 3S 0.00000 -0.01029 -0.00252 -0.00614 0.00000 85 3PX 0.00000 -0.00401 -0.00028 0.00706 0.00000 86 3PY 0.00000 -0.00713 -0.00655 -0.00504 0.00000 87 3PZ -0.00102 0.00000 0.00000 0.00000 -0.00627 88 13 C 1S 0.00000 0.00175 -0.00143 0.00000 0.00000 89 2S 0.00000 0.01304 0.02483 0.01030 0.00000 90 2PX 0.00000 0.02453 0.01498 0.00467 0.00000 91 2PY 0.00000 0.00932 0.01123 -0.01065 0.00000 92 2PZ 0.01533 0.00000 0.00000 0.00000 0.03416 93 3S 0.00000 0.01742 0.01592 -0.00186 0.00000 94 3PX 0.00000 0.02525 0.00106 -0.00946 0.00000 95 3PY 0.00000 0.00366 0.00718 -0.02300 0.00000 96 3PZ 0.03539 0.00000 0.00000 0.00000 0.08059 97 14 H 1S 0.00000 0.00001 0.00000 0.00002 0.00000 98 2S 0.00000 0.00023 -0.00001 -0.00008 0.00000 99 15 H 1S 0.00000 0.00002 0.00012 -0.00002 0.00000 100 2S 0.00000 0.00036 0.00124 0.00096 0.00000 101 16 H 1S 0.00000 -0.00081 -0.00232 -0.00010 0.00000 102 2S 0.00000 -0.00244 -0.00928 -0.00009 0.00000 103 17 C 1S 0.00000 0.00102 -0.00046 -0.00260 0.00000 104 2S 0.00000 0.00360 0.00524 0.03155 0.00000 105 2PX 0.00000 0.00565 -0.01015 0.01166 0.00000 106 2PY 0.00000 0.02191 0.00429 0.03757 0.00000 107 2PZ 0.00281 0.00000 0.00000 0.00000 0.00671 108 3S 0.00000 -0.00072 0.00487 0.04347 0.00000 109 3PX 0.00000 0.00403 -0.01683 0.00705 0.00000 110 3PY 0.00000 0.02401 0.00043 0.01680 0.00000 111 3PZ 0.00601 0.00000 0.00000 0.00000 0.01113 112 18 C 1S 0.00000 -0.00002 0.00001 0.00017 0.00000 113 2S 0.00000 -0.00107 -0.00160 -0.00326 0.00000 114 2PX 0.00000 -0.00417 -0.00426 -0.00451 0.00000 115 2PY 0.00000 -0.00011 0.00276 -0.00023 0.00000 116 2PZ -0.00003 0.00000 0.00000 0.00000 -0.00118 117 3S 0.00000 -0.00676 -0.00593 -0.01193 0.00000 118 3PX 0.00000 -0.01317 -0.00662 -0.01512 0.00000 119 3PY 0.00000 -0.00336 0.00467 -0.00096 0.00000 120 3PZ -0.00134 0.00000 0.00000 0.00000 -0.00808 121 19 H 1S 0.00000 0.00005 0.00001 0.00009 0.00000 122 2S 0.00000 0.00057 0.00030 0.00100 0.00000 123 20 H 1S 0.00000 -0.00067 -0.00032 -0.00316 0.00000 124 2S 0.00000 -0.00173 -0.00044 -0.01099 0.00000 66 67 68 69 70 66 9 C 1S 2.05112 67 2S -0.00313 0.23831 68 2PX 0.00000 0.00000 0.37099 69 2PY 0.00000 0.00000 0.00000 0.36486 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.25278 71 3S -0.04467 0.18015 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.07707 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.13092 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.13542 75 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 76 2S 0.00000 0.00001 -0.00023 0.00008 0.00000 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 12 C 1S 0.00000 -0.00031 -0.00112 -0.00049 0.00000 80 2S -0.00031 0.00612 0.01760 0.00807 0.00000 81 2PX -0.00113 0.01803 0.03251 0.02118 0.00000 82 2PY -0.00048 0.00740 0.02179 0.00239 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.01374 84 3S 0.00077 0.01480 0.02333 0.00714 0.00000 85 3PX -0.00038 0.02261 0.01033 0.00597 0.00000 86 3PY -0.00015 0.00039 0.01005 -0.00304 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.03511 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00001 -0.00003 -0.00008 0.00000 90 2PX 0.00000 -0.00001 -0.00002 -0.00003 0.00000 91 2PY 0.00000 -0.00009 -0.00013 -0.00028 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 93 3S 0.00001 -0.00152 -0.00052 -0.00103 0.00000 94 3PX 0.00002 -0.00128 -0.00017 0.00035 0.00000 95 3PY 0.00016 -0.00337 -0.00167 -0.00343 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00074 97 14 H 1S -0.00216 0.02858 0.00032 0.08957 0.00000 98 2S -0.00071 0.01196 0.00025 0.03984 0.00000 99 15 H 1S 0.00000 -0.00012 -0.00045 -0.00001 0.00000 100 2S 0.00016 -0.00150 -0.00486 -0.00023 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00008 0.00011 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3S 0.25792 72 3PX 0.00000 0.05667 73 3PY 0.00000 0.00000 0.16334 74 3PZ 0.00000 0.00000 0.00000 0.22809 75 10 H 1S 0.00005 0.00029 -0.00013 0.00000 0.22267 76 2S 0.00032 0.00077 0.00051 0.00000 0.08270 77 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 78 2S -0.00002 -0.00005 0.00000 0.00000 -0.00032 79 12 C 1S 0.00097 -0.00088 -0.00022 0.00000 0.00000 80 2S 0.01598 0.01148 0.01449 0.00000 0.00000 81 2PX 0.02268 0.00779 0.00992 0.00000 0.00000 82 2PY 0.01171 0.01139 -0.00567 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.03452 0.00000 84 3S 0.02214 0.01590 0.01124 0.00000 0.00000 85 3PX 0.02500 -0.00174 -0.00223 0.00000 0.00000 86 3PY 0.00512 0.00609 -0.01465 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.08552 0.00000 88 13 C 1S 0.00001 0.00006 0.00012 0.00000 0.00000 89 2S -0.00151 -0.00058 -0.00400 0.00000 0.00000 90 2PX -0.00012 -0.00012 0.00052 0.00000 0.00000 91 2PY -0.00124 -0.00160 -0.00365 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 -0.00059 0.00000 93 3S -0.00741 -0.00158 -0.00680 0.00000 0.00000 94 3PX -0.00166 0.00041 0.00442 0.00000 0.00000 95 3PY -0.00559 -0.00451 -0.00571 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 -0.00571 0.00000 97 14 H 1S 0.04212 0.00009 0.09162 0.00000 0.00000 98 2S 0.02105 0.00010 0.06030 0.00000 0.00027 99 15 H 1S -0.00135 -0.00440 0.00060 0.00000 0.00000 100 2S -0.00491 -0.00930 0.00032 0.00000 0.00000 101 16 H 1S 0.00000 0.00007 -0.00002 0.00000 0.00000 102 2S 0.00011 0.00067 0.00071 0.00000 0.00000 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00007 0.00000 0.00006 0.00000 0.00000 109 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 110 3PY 0.00021 0.00002 0.00019 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00002 -0.00001 -0.00004 0.00000 0.00000 118 3PX -0.00001 0.00001 -0.00004 0.00000 0.00000 119 3PY -0.00006 -0.00005 -0.00010 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2S 0.07937 77 11 H 1S -0.00032 0.22378 78 2S -0.00058 0.08537 0.08267 79 12 C 1S 0.00000 0.00000 0.00000 2.05086 80 2S 0.00000 0.00000 0.00000 -0.00298 0.23494 81 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00001 0.00000 0.00000 -0.04558 0.18890 85 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 86 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00033 89 2S 0.00000 0.00000 0.00000 -0.00033 0.00655 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00006 91 2PY 0.00000 0.00000 0.00000 -0.00168 0.02660 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00111 0.01478 94 3PX 0.00000 0.00000 0.00000 -0.00002 -0.00062 95 3PY 0.00000 0.00000 0.00000 -0.00062 0.02435 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 14 H 1S 0.00026 0.00000 0.00000 0.00000 -0.00012 98 2S 0.00160 0.00000 0.00000 0.00015 -0.00139 99 15 H 1S 0.00000 0.00000 0.00000 -0.00215 0.02849 100 2S 0.00000 0.00000 0.00000 -0.00079 0.01296 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 102 2S 0.00000 0.00000 0.00000 0.00015 -0.00144 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 119 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PX 0.36450 82 2PY 0.00000 0.36523 83 2PZ 0.00000 0.00000 0.25489 84 3S 0.00000 0.00000 0.00000 0.27061 85 3PX 0.11862 0.00000 0.00000 0.00000 0.13754 86 3PY 0.00000 0.09195 0.00000 0.00000 0.00000 87 3PZ 0.00000 0.00000 0.13704 0.00000 0.00000 88 13 C 1S 0.00000 -0.00167 0.00000 0.00104 0.00000 89 2S 0.00009 0.02628 0.00000 0.01366 0.00074 90 2PX 0.00082 0.00040 0.00000 0.00035 -0.00651 91 2PY 0.00025 0.07836 0.00000 0.03022 0.00018 92 2PZ 0.00000 0.00000 0.01083 0.00000 0.00000 93 3S -0.00006 0.03549 0.00000 0.01566 0.00040 94 3PX -0.00583 -0.00016 0.00000 -0.00019 -0.02551 95 3PY -0.00032 0.02929 0.00000 0.02286 -0.00048 96 3PZ 0.00000 0.00000 0.02382 0.00000 0.00000 97 14 H 1S -0.00013 -0.00030 0.00000 -0.00074 0.00123 98 2S -0.00162 -0.00291 0.00000 -0.00242 -0.00030 99 15 H 1S 0.07186 0.01851 0.00000 0.04341 0.07128 100 2S 0.03251 0.00856 0.00000 0.02170 0.04810 101 16 H 1S -0.00005 -0.00038 0.00000 -0.00078 -0.00252 102 2S -0.00039 -0.00420 0.00000 -0.00259 -0.00313 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00002 0.00000 -0.00007 -0.00003 109 3PX 0.00000 0.00001 0.00000 0.00001 -0.00003 110 3PY 0.00001 0.00005 0.00000 -0.00002 -0.00004 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 119 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00001 86 87 88 89 90 86 3PY 0.08147 87 3PZ 0.00000 0.23103 88 13 C 1S -0.00034 0.00000 2.05123 89 2S 0.02183 0.00000 -0.00310 0.23956 90 2PX 0.00063 0.00000 0.00000 0.00000 0.37435 91 2PY 0.02751 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.02448 0.00000 0.00000 0.00000 93 3S 0.02946 0.00000 -0.04579 0.18065 0.00000 94 3PX 0.00033 0.00000 0.00000 0.00000 0.11314 95 3PY 0.00926 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.05152 0.00000 0.00000 0.00000 97 14 H 1S -0.00502 0.00000 0.00000 0.00000 0.00000 98 2S -0.00804 0.00000 0.00000 0.00002 0.00001 99 15 H 1S 0.01746 0.00000 0.00000 -0.00012 -0.00010 100 2S 0.01208 0.00000 0.00017 -0.00154 -0.00085 101 16 H 1S -0.00201 0.00000 -0.00216 0.02877 0.06224 102 2S -0.00627 0.00000 -0.00076 0.01210 0.02788 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 -0.00001 -0.00001 105 2PX 0.00003 0.00000 0.00000 -0.00002 -0.00003 106 2PY 0.00004 0.00000 0.00000 -0.00002 -0.00006 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00023 0.00000 0.00001 -0.00006 -0.00041 109 3PX 0.00035 0.00000 0.00004 -0.00067 -0.00054 110 3PY 0.00043 0.00000 0.00000 0.00010 -0.00084 111 3PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00001 0.00000 0.00000 0.00001 0.00003 118 3PX -0.00007 0.00000 0.00000 0.00003 0.00006 119 3PY 0.00001 0.00000 0.00000 0.00000 0.00001 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00001 0.00000 0.00000 0.00003 -0.00002 91 92 93 94 95 91 2PY 0.36988 92 2PZ 0.00000 0.24998 93 3S 0.00000 0.00000 0.26102 94 3PX 0.00000 0.00000 0.00000 0.13359 95 3PY 0.10041 0.00000 0.00000 0.00000 0.09826 96 3PZ 0.00000 0.13098 0.00000 0.00000 0.00000 97 14 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00010 98 2S 0.00018 0.00000 0.00016 0.00000 0.00146 99 15 H 1S -0.00040 0.00000 -0.00155 -0.00303 -0.00171 100 2S -0.00458 0.00000 -0.00538 -0.00366 -0.00672 101 16 H 1S 0.02779 0.00000 0.03907 0.06540 0.02795 102 2S 0.01163 0.00000 0.01711 0.04250 0.01778 103 17 C 1S 0.00000 0.00000 -0.00004 -0.00008 0.00007 104 2S -0.00002 0.00000 0.00058 0.00104 -0.00122 105 2PX -0.00005 0.00000 0.00020 0.00054 -0.00041 106 2PY -0.00006 0.00000 0.00046 0.00088 -0.00190 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00057 0.00000 0.00332 0.00221 -0.00383 109 3PX -0.00051 0.00000 0.00014 0.00044 0.00066 110 3PY -0.00039 0.00000 0.00234 0.00047 -0.00266 111 3PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00002 114 2PX 0.00000 0.00000 0.00002 0.00001 -0.00001 115 2PY 0.00000 0.00000 0.00002 0.00005 0.00002 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00001 0.00000 -0.00003 0.00003 0.00026 118 3PX 0.00006 0.00000 0.00007 -0.00011 0.00042 119 3PY -0.00001 0.00000 0.00016 0.00039 0.00005 120 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00001 -0.00002 -0.00001 123 20 H 1S 0.00000 0.00000 0.00002 0.00003 0.00013 124 2S 0.00003 0.00000 0.00003 -0.00017 0.00125 96 97 98 99 100 96 3PZ 0.21573 97 14 H 1S 0.00000 0.22293 98 2S 0.00000 0.08328 0.08029 99 15 H 1S 0.00000 -0.00001 -0.00021 0.22385 100 2S 0.00000 -0.00021 -0.00028 0.08549 0.08289 101 16 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00019 102 2S 0.00000 0.00000 -0.00007 -0.00023 -0.00026 103 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00008 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 109 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 111 3PZ -0.00158 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ -0.00003 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.00072 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 16 H 1S 0.22240 102 2S 0.08153 0.07672 103 17 C 1S 0.00000 0.00000 2.05086 104 2S 0.00000 0.00006 -0.00301 0.23258 105 2PX 0.00000 -0.00001 0.00000 0.00000 0.36206 106 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00002 0.00030 -0.04454 0.19356 0.00000 109 3PX -0.00005 0.00030 0.00000 0.00000 0.09967 110 3PY 0.00000 -0.00017 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00000 -0.00036 -0.00179 113 2S 0.00000 0.00000 -0.00036 0.00687 0.02743 114 2PX 0.00000 0.00000 -0.00179 0.02743 0.07856 115 2PY 0.00000 0.00000 0.00000 0.00002 0.00014 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.00002 0.00093 0.01384 0.03329 118 3PX 0.00000 0.00003 -0.00031 0.02184 0.02790 119 3PY 0.00000 0.00000 -0.00001 -0.00012 0.00005 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 0.00000 0.00000 -0.00009 -0.00031 122 2S 0.00000 0.00000 0.00015 -0.00157 -0.00397 123 20 H 1S 0.00000 0.00006 -0.00226 0.03044 0.03155 124 2S 0.00007 0.00049 -0.00097 0.01517 0.01377 106 107 108 109 110 106 2PY 0.34129 107 2PZ 0.00000 0.25638 108 3S 0.00000 0.00000 0.28408 109 3PX 0.00000 0.00000 0.00000 0.09654 110 3PY 0.10535 0.00000 0.00000 0.00000 0.11197 111 3PZ 0.00000 0.14204 0.00000 0.00000 0.00000 112 18 C 1S 0.00000 0.00000 0.00089 -0.00032 0.00001 113 2S -0.00001 0.00000 0.01414 0.02168 0.00014 114 2PX -0.00009 0.00000 0.03300 0.02766 -0.00003 115 2PY 0.00173 0.00000 0.00017 0.00029 -0.00484 116 2PZ 0.00000 0.01838 0.00000 0.00000 0.00000 117 3S -0.00017 0.00000 0.01723 0.02428 -0.00006 118 3PX -0.00027 0.00000 0.02395 0.00887 -0.00026 119 3PY -0.00510 0.00000 0.00007 0.00026 -0.01908 120 3PZ 0.00000 0.04676 0.00000 0.00000 0.00000 121 19 H 1S -0.00004 0.00000 -0.00051 -0.00107 -0.00186 122 2S -0.00025 0.00000 -0.00194 -0.00442 -0.00238 123 20 H 1S 0.05661 0.00000 0.04398 0.03071 0.05465 124 2S 0.02517 0.00000 0.02013 0.02034 0.03677 111 112 113 114 115 111 3PZ 0.24632 112 18 C 1S 0.00000 2.05085 113 2S 0.00000 -0.00302 0.23273 114 2PX 0.00000 0.00000 0.00000 0.36269 115 2PY 0.00000 0.00000 0.00000 0.00000 0.34038 116 2PZ 0.04668 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.04430 0.19210 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.10091 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.10269 120 3PZ 0.11737 0.00000 0.00000 0.00000 0.00000 121 19 H 1S 0.00000 -0.00226 0.03041 0.03404 0.05403 122 2S 0.00000 -0.00095 0.01502 0.01485 0.02417 123 20 H 1S 0.00000 0.00000 -0.00009 -0.00030 -0.00004 124 2S 0.00000 0.00015 -0.00154 -0.00391 -0.00035 116 117 118 119 120 116 2PZ 0.25676 117 3S 0.00000 0.28073 118 3PX 0.00000 0.00000 0.09879 119 3PY 0.00000 0.00000 0.00000 0.10762 120 3PZ 0.14267 0.00000 0.00000 0.00000 0.24837 121 19 H 1S 0.00000 0.04437 0.03323 0.05195 0.00000 122 2S 0.00000 0.02079 0.02203 0.03499 0.00000 123 20 H 1S 0.00000 -0.00047 -0.00088 -0.00206 0.00000 124 2S 0.00000 -0.00175 -0.00413 -0.00277 0.00000 121 122 123 124 121 19 H 1S 0.22003 122 2S 0.08108 0.07544 123 20 H 1S 0.00000 -0.00001 0.22011 124 2S -0.00001 0.00053 0.08098 0.07513 Gross orbital populations: 1 1 1 C 1S 1.99667 2 2S 0.60122 3 2PX 0.71186 4 2PY 0.69420 5 2PZ 0.46873 6 3S 0.57974 7 3PX 0.35431 8 3PY 0.27665 9 3PZ 0.50758 10 2 C 1S 1.99676 11 2S 0.60516 12 2PX 0.74509 13 2PY 0.65018 14 2PZ 0.49423 15 3S 0.49727 16 3PX 0.19744 17 3PY 0.36611 18 3PZ 0.49419 19 3 C 1S 1.99703 20 2S 0.61458 21 2PX 0.72463 22 2PY 0.73943 23 2PZ 0.53041 24 3S 0.48044 25 3PX 0.31039 26 3PY 0.24964 27 3PZ 0.51084 28 4 C 1S 1.99676 29 2S 0.60916 30 2PX 0.70786 31 2PY 0.72479 32 2PZ 0.49162 33 3S 0.46156 34 3PX 0.32094 35 3PY 0.19116 36 3PZ 0.49299 37 5 C 1S 1.99659 38 2S 0.59972 39 2PX 0.70601 40 2PY 0.68632 41 2PZ 0.47292 42 3S 0.55752 43 3PX 0.18808 44 3PY 0.42231 45 3PZ 0.51840 46 6 C 1S 1.99653 47 2S 0.59374 48 2PX 0.69370 49 2PY 0.68728 50 2PZ 0.47888 51 3S 0.59664 52 3PX 0.36074 53 3PY 0.24817 54 3PZ 0.53649 55 7 H 1S 0.54342 56 2S 0.25376 57 8 C 1S 1.99668 58 2S 0.60092 59 2PX 0.72781 60 2PY 0.64734 61 2PZ 0.48703 62 3S 0.52151 63 3PX 0.22352 64 3PY 0.35202 65 3PZ 0.49847 66 9 C 1S 1.99651 67 2S 0.59535 68 2PX 0.69215 69 2PY 0.68058 70 2PZ 0.46672 71 3S 0.57578 72 3PX 0.19682 73 3PY 0.42185 74 3PZ 0.52514 75 10 H 1S 0.54429 76 2S 0.25700 77 11 H 1S 0.54560 78 2S 0.26449 79 12 C 1S 1.99645 80 2S 0.59017 81 2PX 0.68028 82 2PY 0.68327 83 2PZ 0.47241 84 3S 0.60919 85 3PX 0.36955 86 3PY 0.24614 87 3PZ 0.54238 88 13 C 1S 1.99657 89 2S 0.59755 90 2PX 0.69651 91 2PY 0.68999 92 2PZ 0.46383 93 3S 0.58279 94 3PX 0.34927 95 3PY 0.28010 96 3PZ 0.51784 97 14 H 1S 0.54439 98 2S 0.25937 99 15 H 1S 0.54535 100 2S 0.26493 101 16 H 1S 0.54323 102 2S 0.25421 103 17 C 1S 1.99641 104 2S 0.58498 105 2PX 0.67639 106 2PY 0.64066 107 2PZ 0.46985 108 3S 0.61478 109 3PX 0.28853 110 3PY 0.33103 111 3PZ 0.54419 112 18 C 1S 1.99641 113 2S 0.58523 114 2PX 0.67761 115 2PY 0.63914 116 2PZ 0.47033 117 3S 0.60753 118 3PX 0.29349 119 3PY 0.31952 120 3PZ 0.54451 121 19 H 1S 0.53876 122 2S 0.25986 123 20 H 1S 0.53883 124 2S 0.25979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967637 0.547772 -0.062398 -0.027634 -0.060885 0.472112 2 C 0.547772 4.979107 0.414844 -0.017226 -0.030481 -0.074309 3 C -0.062398 0.414844 5.239361 0.462377 -0.045563 -0.020766 4 C -0.027634 -0.017226 0.462377 4.940042 0.434979 -0.071178 5 C -0.060885 -0.030481 -0.045563 0.434979 4.930103 0.573803 6 C 0.472112 -0.074309 -0.020766 -0.071178 0.573803 4.970275 7 H 0.376061 -0.022396 0.002941 0.000222 0.001762 -0.022351 8 C 0.005147 -0.019256 0.419371 -0.014918 0.004241 0.000697 9 C 0.000071 0.004308 -0.042447 0.440961 -0.018106 0.001153 10 H 0.002209 0.000145 0.002508 -0.032648 0.381865 -0.022623 11 H -0.028204 0.003072 0.000047 0.002925 -0.027172 0.384384 12 C 0.000015 0.000712 -0.017219 -0.070672 0.000932 -0.000085 13 C -0.000181 0.003885 -0.060550 -0.022119 0.000111 0.000015 14 H 0.000005 -0.000127 0.002376 -0.035077 0.001975 0.000047 15 H 0.000000 -0.000008 0.000003 0.002608 -0.000061 0.000001 16 H 0.000002 -0.000163 0.002585 0.000163 0.000003 0.000000 17 C 0.000845 -0.102177 -0.074607 0.001949 -0.000302 -0.000086 18 C -0.003053 0.379776 -0.067525 0.002238 0.000666 0.001043 19 H 0.001477 -0.023198 0.000945 -0.000081 -0.000004 0.000021 20 H -0.000045 0.002168 0.001102 -0.000078 0.000002 0.000001 7 8 9 10 11 12 1 C 0.376061 0.005147 0.000071 0.002209 -0.028204 0.000015 2 C -0.022396 -0.019256 0.004308 0.000145 0.003072 0.000712 3 C 0.002941 0.419371 -0.042447 0.002508 0.000047 -0.017219 4 C 0.000222 -0.014918 0.440961 -0.032648 0.002925 -0.070672 5 C 0.001762 0.004241 -0.018106 0.381865 -0.027172 0.000932 6 C -0.022351 0.000697 0.001153 -0.022623 0.384384 -0.000085 7 H 0.461094 -0.000199 0.000003 -0.000081 -0.000794 0.000000 8 C -0.000199 4.985341 -0.028972 -0.000120 -0.000008 -0.073393 9 C 0.000003 -0.028972 4.935595 0.001655 -0.000073 0.558497 10 H -0.000081 -0.000120 0.001655 0.467435 -0.001228 0.000030 11 H -0.000794 -0.000008 -0.000073 -0.001228 0.477195 0.000001 12 C 0.000000 -0.073393 0.558497 0.000030 0.000001 4.966991 13 C 0.000002 0.534156 -0.060736 0.000004 0.000000 0.484549 14 H 0.000000 0.000180 0.382943 0.002136 -0.000002 -0.021608 15 H 0.000000 0.002977 -0.026048 -0.000001 0.000000 0.383985 16 H 0.000000 -0.022889 0.001761 0.000000 0.000000 -0.023716 17 C 0.000028 0.389170 0.000629 0.000002 0.000002 0.000870 18 C 0.000157 -0.106335 -0.000292 0.000003 -0.000063 -0.000070 19 H 0.000730 0.002243 0.000002 0.000000 0.000001 0.000001 20 H -0.000001 -0.022115 -0.000004 0.000000 0.000000 0.000016 13 14 15 16 17 18 1 C -0.000181 0.000005 0.000000 0.000002 0.000845 -0.003053 2 C 0.003885 -0.000127 -0.000008 -0.000163 -0.102177 0.379776 3 C -0.060550 0.002376 0.000003 0.002585 -0.074607 -0.067525 4 C -0.022119 -0.035077 0.002608 0.000163 0.001949 0.002238 5 C 0.000111 0.001975 -0.000061 0.000003 -0.000302 0.000666 6 C 0.000015 0.000047 0.000001 0.000000 -0.000086 0.001043 7 H 0.000002 0.000000 0.000000 0.000000 0.000028 0.000157 8 C 0.534156 0.000180 0.002977 -0.022889 0.389170 -0.106335 9 C -0.060736 0.382943 -0.026048 0.001761 0.000629 -0.000292 10 H 0.000004 0.002136 -0.000001 0.000000 0.000002 0.000003 11 H 0.000000 -0.000002 0.000000 0.000000 0.000002 -0.000063 12 C 0.484549 -0.021608 0.383985 -0.023716 0.000870 -0.000070 13 C 4.946162 0.001916 -0.029457 0.377311 -0.002715 0.000800 14 H 0.001916 0.469769 -0.000706 -0.000073 0.000003 0.000002 15 H -0.029457 -0.000706 0.477726 -0.000686 -0.000056 0.000002 16 H 0.377311 -0.000073 -0.000686 0.462173 0.000346 0.000011 17 C -0.002715 0.000003 -0.000056 0.000346 4.968232 0.606881 18 C 0.000800 0.000002 0.000002 0.000011 0.606881 4.961027 19 H -0.000040 0.000000 0.000000 0.000000 -0.018258 0.376650 20 H 0.001322 0.000000 0.000001 0.000615 0.376074 -0.018145 19 20 1 C 0.001477 -0.000045 2 C -0.023198 0.002168 3 C 0.000945 0.001102 4 C -0.000081 -0.000078 5 C -0.000004 0.000002 6 C 0.000021 0.000001 7 H 0.000730 -0.000001 8 C 0.002243 -0.022115 9 C 0.000002 -0.000004 10 H 0.000000 0.000000 11 H 0.000001 0.000000 12 C 0.000001 0.000016 13 C -0.000040 0.001322 14 H 0.000000 0.000000 15 H 0.000000 0.000001 16 H 0.000000 0.000615 17 C -0.018258 0.376074 18 C 0.376650 -0.018145 19 H 0.457621 0.000509 20 H 0.000509 0.457203 Mulliken atomic charges: 1 1 C -0.190953 2 C -0.046447 3 C -0.157386 4 C 0.003168 5 C -0.147867 6 C -0.192152 7 H 0.202823 8 C -0.055319 9 C -0.150900 10 H 0.198711 11 H 0.189917 12 C -0.189837 13 C -0.174434 14 H 0.196243 15 H 0.189721 16 H 0.202557 17 C -0.146828 18 C -0.133774 19 H 0.201382 20 H 0.201375 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011870 2 C -0.046447 3 C -0.157386 4 C 0.003168 5 C 0.050844 6 C -0.002235 7 H 0.000000 8 C -0.055319 9 C 0.045343 10 H 0.000000 11 H 0.000000 12 C -0.000116 13 C 0.028123 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.054547 18 C 0.067608 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1642.2861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0418 Y= -0.2722 Z= 0.0000 Tot= 0.2754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9140 YY= -60.1683 ZZ= -76.0104 XY= -0.0374 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1169 YY= 4.8626 ZZ= -10.9795 XY= -0.0374 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2307 YYY= -2.2857 ZZZ= 0.0000 XYY= -0.0526 XXY= 2.3536 XXZ= 0.0000 XZZ= 0.4259 YZZ= -0.8509 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.2609 YYYY= -896.1461 ZZZZ= -80.3233 XXXY= 0.2224 XXXZ= 0.0000 YYYX= -0.4268 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -325.4741 XXZZ= -238.6612 YYZZ= -203.8107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2374 N-N= 6.131362514052D+02 E-N=-2.294389036880D+03 KE= 4.586949897151D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.228047 15.992791 2 O -11.227100 15.993332 3 O -11.225546 15.989685 4 O -11.225051 15.989251 5 O -11.224080 15.990620 6 O -11.221267 15.988975 7 O -11.220714 15.987110 8 O -11.219934 15.986842 9 O -11.218656 15.989534 10 O -11.217049 15.985651 11 O -11.215897 15.987395 12 O -11.187741 15.980688 13 O -1.206973 1.484624 14 O -1.112649 1.491054 15 O -1.101678 1.491268 16 O -1.016922 1.620504 17 O -0.984094 1.622429 18 O -0.974093 1.602741 19 O -0.865190 1.530629 20 O -0.845151 1.484182 21 O -0.794763 1.419782 22 O -0.779080 1.300644 23 O -0.713543 1.366723 24 O -0.690415 1.233508 25 O -0.660340 1.253552 26 O -0.634170 1.201421 27 O -0.607879 1.331379 28 O -0.583785 1.467840 29 O -0.581908 1.358383 30 O -0.557535 1.308689 31 O -0.556411 0.858124 32 O -0.545400 1.387343 33 O -0.501231 1.437580 34 O -0.477482 1.544534 35 O -0.473050 1.520595 36 O -0.445995 0.936410 37 O -0.432498 0.943697 38 O -0.322598 1.080888 39 O -0.301238 1.112132 40 O -0.288918 1.094965 41 V 0.060508 1.175935 42 V 0.139360 1.257076 43 V 0.204474 1.291530 44 V 0.216058 1.323552 45 V 0.245519 0.821675 46 V 0.266997 0.854133 47 V 0.285868 0.828402 48 V 0.291588 0.959900 49 V 0.297797 0.973719 50 V 0.314548 1.434226 51 V 0.323192 1.005922 52 V 0.331282 0.954918 53 V 0.342723 1.025750 54 V 0.397445 1.748777 55 V 0.440952 1.314337 56 V 0.450029 1.503162 57 V 0.454023 1.698452 58 V 0.479605 1.769401 59 V 0.499466 1.794405 60 V 0.514023 1.670740 61 V 0.534370 1.631287 62 V 0.590567 1.781863 63 V 0.622487 1.930690 64 V 0.636231 2.131486 65 V 0.736005 2.418885 66 V 0.760108 2.956159 67 V 0.778093 1.954197 68 V 0.816827 2.422810 69 V 0.824169 2.270184 70 V 0.862997 2.432317 71 V 0.865886 2.338511 72 V 0.882974 2.393745 73 V 0.883156 2.370773 74 V 0.884222 2.395940 75 V 0.898467 2.104947 76 V 0.914935 2.540918 77 V 0.924117 2.609947 78 V 0.933088 2.490385 79 V 0.935699 2.483778 80 V 0.946598 2.363877 81 V 0.949799 2.452707 82 V 0.954008 2.518063 83 V 0.973286 2.427300 84 V 0.977987 2.503124 85 V 1.005779 2.587398 86 V 1.018335 2.575998 87 V 1.039910 2.266416 88 V 1.044069 2.591012 89 V 1.077702 2.601206 90 V 1.124079 2.628615 91 V 1.169343 3.147014 92 V 1.179838 3.362941 93 V 1.183624 3.292992 94 V 1.191116 3.210332 95 V 1.199242 3.273065 96 V 1.204898 2.678029 97 V 1.215002 3.318637 98 V 1.246142 3.095436 99 V 1.255071 3.012491 100 V 1.281226 2.993613 101 V 1.318157 2.792079 102 V 1.325824 3.111221 103 V 1.350577 3.007765 104 V 1.380404 2.963981 105 V 1.415625 2.753222 106 V 1.426547 2.951426 107 V 1.484512 2.560868 108 V 1.485461 2.534885 109 V 1.498627 2.691291 110 V 1.524667 2.809630 111 V 1.604994 2.906865 112 V 1.615476 3.008974 113 V 1.665929 2.860724 114 V 1.689468 2.770032 115 V 1.707203 2.864761 116 V 1.730175 3.060994 117 V 1.868439 3.116380 118 V 1.906061 3.186670 119 V 1.919486 3.113354 120 V 1.937339 3.130280 121 V 1.986268 3.330135 122 V 2.052815 3.105016 123 V 2.366370 3.501457 124 V 2.442374 3.324597 Total kinetic energy from orbitals= 4.586949897151D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 4 15:01:38 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-28-16-4\SP\RHF\4-31G\C12H8\SLI1\04-Mar-2011\0\\#p HF/4-31 g pop=full nosymm\\HF Linkto CASSCF 12 in 12 singlet full calculation. \\0,1\C,0,2.35931821,0.2905059,0.\C,0,1.1474359,0.88050049,0.\C,0,0.00 549316,0.13266753,0.\C,0,-0.00856298,-1.22457192,0.\C,0,1.23695927,-1. 88072447,0.\C,0,2.40195398,-1.13305108,0.\H,0,3.25793068,0.87136355,0. \C,0,-1.11513069,0.91442832,0.\C,0,-1.2627825,-1.8667184,0.\H,0,1.2828 0147,-2.94974201,0.\H,0,3.34848675,-1.63202574,0.\C,0,-2.4551284,-1.07 942644,0.\C,0,-2.38352702,0.33987122,0.\H,0,-1.3218064,-2.9350892,0.\H ,0,-3.40987653,-1.56249581,0.\H,0,-3.26788081,0.94221527,0.\C,0,-0.667 27043,2.39020668,0.\C,0,0.74282834,2.36915113,0.\H,0,1.39900843,3.2143 3023,0.\H,0,-1.29818461,3.25440995,0.\\Version=EM64L-GDVRevH.01\HF=-45 8.3966308\RMSD=2.554e-05\Dipole=0.0164332,-0.1071097,0.\Quadrupole=4.5 477626,3.615226,-8.1629886,-0.0278296,0.,0.\PG=CS [SG(C12H8)]\\@ The archive entry for this job was punched. ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Fri Mar 4 15:01:38 2011. Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.5233356.cx1/Gau-20030.inp -scrdir=/tmp/pbs.5233356.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 20042. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 4-Mar-2011 ****************************************** %subst l510 /home/gaussian-devel/gaussiandvh01_pgi_725/shaopeng_casras %NProcShared=4 Will use up to 4 processors via shared memory. %nosave %chk=CAS12_test ---------------------------------------------------------------------- #p casscf(12,12)/4-31g guess=(read,alter) geom=check iop(5/139=1) nosy mm ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/12=2,15=1,40=1/2; 3/5=1,14=-4,16=1,25=1,32=1,116=101/1,2,3; 4/5=1,8=1,17=12,18=12/1,5; 5/5=2,38=6,139=1/10; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Mar 4 15:01:38 2011, MaxMem= 0 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ------------------------------------------------------------- CASSCF(12,12)/4-31G orbital swich according to HF calculation ------------------------------------------------------------- Z-Matrix taken from the checkpoint file: CAS12_test.chk Charge = 0 Multiplicity = 1 C,0,2.35931821,0.2905059,0. C,0,1.1474359,0.88050049,0. C,0,0.00549316,0.13266753,0. C,0,-0.00856298,-1.22457192,0. C,0,1.23695927,-1.88072447,0. C,0,2.40195398,-1.13305108,0. H,0,3.25793068,0.87136355,0. C,0,-1.11513069,0.91442832,0. C,0,-1.2627825,-1.8667184,0. H,0,1.28280147,-2.94974201,0. H,0,3.34848675,-1.63202574,0. C,0,-2.4551284,-1.07942644,0. C,0,-2.38352702,0.33987122,0. H,0,-1.3218064,-2.9350892,0. H,0,-3.40987653,-1.56249581,0. H,0,-3.26788081,0.94221527,0. C,0,-0.66727043,2.39020668,0. C,0,0.74282834,2.36915113,0. H,0,1.39900843,3.21433023,0. H,0,-1.29818461,3.25440995,0. Recover connectivity data from disk. NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 1 0 0 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 1 1 1 12 12 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 0 1 1 1 0 0 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri Mar 4 15:01:39 2011, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359318 0.290506 0.000000 2 6 0 1.147436 0.880500 0.000000 3 6 0 0.005493 0.132668 0.000000 4 6 0 -0.008563 -1.224572 0.000000 5 6 0 1.236959 -1.880724 0.000000 6 6 0 2.401954 -1.133051 0.000000 7 1 0 3.257931 0.871364 0.000000 8 6 0 -1.115131 0.914428 0.000000 9 6 0 -1.262783 -1.866718 0.000000 10 1 0 1.282801 -2.949742 0.000000 11 1 0 3.348487 -1.632026 0.000000 12 6 0 -2.455128 -1.079426 0.000000 13 6 0 -2.383527 0.339871 0.000000 14 1 0 -1.321806 -2.935089 0.000000 15 1 0 -3.409877 -1.562496 0.000000 16 1 0 -3.267881 0.942215 0.000000 17 6 0 -0.667270 2.390207 0.000000 18 6 0 0.742828 2.369151 0.000000 19 1 0 1.399008 3.214330 0.000000 20 1 0 -1.298185 3.254410 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347870 0.000000 3 C 2.359111 1.365023 0.000000 4 C 2.811107 2.401596 1.357312 0.000000 5 C 2.444163 2.762676 2.360139 1.407786 0.000000 6 C 1.424195 2.372384 2.710179 2.412254 1.384279 7 H 1.070000 2.110515 3.335269 3.881099 3.414427 8 C 3.530025 2.262821 1.366363 2.408280 3.653109 9 C 4.215831 3.654636 2.367714 1.409049 2.499781 10 H 3.414395 3.832634 3.336580 2.154956 1.070000 11 H 2.162078 3.340271 3.780178 3.381686 2.126123 12 C 5.005558 4.101193 2.742960 2.450867 3.778040 13 C 4.743102 3.572111 2.397989 2.843930 4.247230 14 H 4.894399 4.544874 3.342582 2.156497 2.767484 15 H 6.059474 5.170815 3.812916 3.418059 4.657720 16 H 5.664812 4.415748 3.371994 3.913837 5.316256 17 C 3.683610 2.360587 2.355651 3.674305 4.676210 18 C 2.633212 1.542656 2.354893 3.671435 4.278505 19 H 3.077490 2.347350 3.382090 4.656727 5.097631 20 H 4.707659 3.408300 3.383024 4.660944 5.726828 6 7 8 9 10 6 C 0.000000 7 H 2.179535 0.000000 8 C 4.069651 4.373273 0.000000 9 C 3.737454 5.285257 2.785063 0.000000 10 H 2.133745 4.301393 4.547735 2.766394 0.000000 11 H 1.070000 2.505027 5.138902 4.617238 2.450190 12 C 4.857378 6.036938 2.402301 1.428817 4.179737 13 C 5.007028 5.666439 1.392460 2.474895 4.925801 14 H 4.136875 5.955088 3.855062 1.070000 2.604649 15 H 5.827675 7.098121 3.376538 2.168540 4.893432 16 H 6.037695 6.526196 2.152929 3.451163 5.987991 17 C 4.672631 4.208811 1.542239 4.298377 5.684878 18 C 3.875322 2.927304 2.359710 4.686690 5.346232 19 H 4.461572 2.990833 3.407410 5.736043 6.165168 20 H 5.739411 5.141702 2.347131 5.121251 6.719598 11 12 13 14 15 11 H 0.000000 12 C 5.829864 0.000000 13 C 6.061713 1.421103 0.000000 14 H 4.848671 2.174374 3.442763 0.000000 15 H 6.758721 1.070000 2.161572 2.498810 0.000000 16 H 7.099510 2.178899 1.070000 4.338283 2.508733 17 C 5.683719 3.903177 2.673838 5.365370 4.811003 18 C 4.774816 4.703149 3.727207 5.691896 5.718637 19 H 5.223756 5.769811 4.750799 6.724447 6.778159 20 H 6.743056 4.485606 3.110065 6.189544 5.259451 16 17 18 19 20 16 H 0.000000 17 C 2.976551 0.000000 18 C 4.256986 1.410256 0.000000 19 H 5.190603 2.224565 1.070000 0.000000 20 H 3.037424 1.070000 2.224729 2.697491 0.000000 Symmetry turned off by external request. Stoichiometry C12H8 Framework group CS[SG(C12H8)] Deg. of freedom 37 Full point group CS NOp 2 Rotational constants (GHZ): 1.5093079 1.2378020 0.6800690 Leave Link 202 at Fri Mar 4 15:01:39 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 124 basis functions, 272 primitive gaussians, 124 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 613.1362514052 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 15:01:39 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.516D-04 NBasis= 124 RedAO= F NBF= 124 NBsUse= 124 1.00D-04 NBFU= 124 Leave Link 302 at Fri Mar 4 15:01:39 2011, MaxMem= 33554432 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 15:01:39 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: CAS12_test.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Pairs of Alpha orbitals switched: 31 35 45 50 46 57 Leave Link 401 at Fri Mar 4 15:01:39 2011, MaxMem= 33554432 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) In MySME. ITyp,IWrit 1 0 In MySME. ITyp,IWrit 1 0 Total number of active electrons 12 Total number of active orbitals 12 Number of Alpha electrons 6 Number of Beta electrons 6 IEnd,MeIgot for IE vector 6 33554426 Number of Alpha strings 924 Number of Beta strings 924 Number of configurations 427350 SME calculated on fly RWF file will be 16 Words long Len28= 16 LenMCI= 30. Leave Link 405 at Fri Mar 4 15:01:39 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/shaopeng_casras/l510.exe) Enter MCSCF program. NO. OF ORBITALS =124 NO. OF CORE-ORBITALS = 34 NO. OF VALENCE-ORBITALS = 12 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 InCore calculation needs more space: 43848229 In this calculation the integrals will be calculated in every iteration and Contracted with The Density Matrices Do 4 iterations with Incremental Fock Matrices and then one Full. IBUJAK length= 1224500 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= -80 NMat= 79 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 DiagDN has N= 500 LTot= 1530 but NE2= 249 cannot use DSYEVD. Store on disk first 2 roots ( 1) Eigenvalue -458.471582063 ( 1) 0.9431817 ( 3)-0.1025893 ( 465)-0.0811839 ( 409)-0.0792152 ( 596) 0.0785979 ( 36)-0.0723057 ( 53)-0.0629955 ( 3580)-0.0620904 ( 57) 0.0613477 ( 55)-0.0608005 ( 3749)-0.0504550 ( 22161) 0.0496044 ( 3575)-0.0467815 ( 15)-0.0419628 ( 3830)-0.0399829 ( 435)-0.0395345 ( 3655)-0.0392378 ( 1541) 0.0387404 ( 8) 0.0383722 ( 33) 0.0381322 ( 10732) 0.0380204 ( 3687)-0.0369759 ( 22159) 0.0360684 ( 505) 0.0360200 ( 6)-0.0349927 ( 10)-0.0327532 ( 22397) 0.0321146 ( 23007) 0.0317697 ( 3832) 0.0313969 ( 22366)-0.0295061 ( 12)-0.0288735 ( 781) 0.0280212 ( 22164)-0.0279681 ( 66)-0.0279132 ( 3574) 0.0271893 ( 22187) 0.0270885 ( 414) 0.0267836 ( 74) 0.0264023 ( 528)-0.0260816 ( 468) 0.0257949 ( 22608) 0.0256401 ( 3582) 0.0254232 ( 3746) 0.0237338 ( 121) 0.0232495 ( 3581)-0.0225230 ( 3743) 0.0212531 ( 502)-0.0207580 ( 1082) 0.0206234 ( 56617)-0.0204284 ( 563) 0.0198261 ( Davidson Disk Diagonalization is being used: MVecIn= 2 MSekIn= 2 NVConv= 1 WhenSc= 2 IFact= 2 FinIt=F NRoot= 2 Conv= 0.00D+00 MaxIt= 427350 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 2 Eigenvalues at current iteration: Root 1 : -458.471582063288700 Root 2 : -458.286264380368800 DEMax= 0.00D+00 State 1 2nd order lowering -0.119161526701E-03 norm 5.15D-04 State 2 2nd order lowering -0.142845535373E-03 norm 5.64D-04 Iteration 2 internal iteration 2 dimension is 4 Root 1 not converged, maximum delta is 0.041724053756564 Eigenvalues at current iteration: Root 1 : -458.524327661730400 Change is -0.052745598441675 DEMax= 5.27D-02 State 1 2nd order lowering -0.225665047230E-04 norm 2.24D-04 Iteration 3 internal iteration 3 dimension is 5 Root 1 not converged, maximum delta is 0.015757824096297 Eigenvalues at current iteration: Root 1 : -458.531208649621600 Change is -0.006880987891293 DEMax= 6.88D-03 State 1 2nd order lowering -0.538900775000E-05 norm 1.09D-04 Iteration 4 internal iteration 4 dimension is 6 Root 1 not converged, maximum delta is 0.007913311125291 Eigenvalues at current iteration: Root 1 : -458.532781733352500 Change is -0.001573083730818 DEMax= 1.57D-03 State 1 2nd order lowering -0.211048344374E-05 norm 6.85D-05 Iteration 5 internal iteration 5 dimension is 7 Root 1 not converged, maximum delta is 0.004923394086101 Eigenvalues at current iteration: Root 1 : -458.533377522074300 Change is -0.000595788721796 DEMax= 5.96D-04 State 1 2nd order lowering -0.900868306151E-06 norm 4.47D-05 Iteration 6 internal iteration 6 dimension is 8 Root 1 not converged, maximum delta is 0.003425690986459 Eigenvalues at current iteration: Root 1 : -458.533594544043100 Change is -0.000217021968865 DEMax= 2.17D-04 State 1 2nd order lowering -0.350778404541E-06 norm 2.79D-05 Iteration 7 internal iteration 7 dimension is 9 Root 1 not converged, maximum delta is 0.002211019616467 Eigenvalues at current iteration: Root 1 : -458.533674434027100 Change is -0.000079889983965 DEMax= 7.99D-05 State 1 2nd order lowering -0.154596214146E-06 norm 1.85D-05 Iteration 8 internal iteration 8 dimension is 10 Root 1 not converged, maximum delta is 0.001386994218241 Eigenvalues at current iteration: Root 1 : -458.533706826874900 Change is -0.000032392847856 DEMax= 3.24D-05 State 1 2nd order lowering -0.705761465694E-07 norm 1.25D-05 Iteration 9 internal iteration 9 dimension is 11 Root 1 not converged, maximum delta is 0.000841054591116 Eigenvalues at current iteration: Root 1 : -458.533720794187400 Change is -0.000013967312441 DEMax= 1.40D-05 State 1 2nd order lowering -0.293853904427E-07 norm 8.08D-06 Iteration 10 internal iteration 10 dimension is 12 Root 1 not converged, maximum delta is 0.000632641665633 Eigenvalues at current iteration: Root 1 : -458.533727104181600 Change is -0.000006309994205 DEMax= 6.31D-06 State 1 2nd order lowering -0.120202421898E-07 norm 5.17D-06 Iteration 11 internal iteration 11 dimension is 13 Root 1 not converged, maximum delta is 0.000452776750945 Eigenvalues at current iteration: Root 1 : -458.533729879918800 Change is -0.000002775737187 DEMax= 2.78D-06 State 1 2nd order lowering -0.562942400266E-08 norm 3.54D-06 Iteration 12 internal iteration 12 dimension is 14 Root 1 not converged, maximum delta is 0.000353662940358 Eigenvalues at current iteration: Root 1 : -458.533731199164300 Change is -0.000001319245541 DEMax= 1.32D-06 State 1 2nd order lowering -0.268395962621E-08 norm 2.44D-06 Iteration 13 internal iteration 13 dimension is 15 Root 1 not converged, maximum delta is 0.000288991153532 Eigenvalues at current iteration: Root 1 : -458.533731824976000 Change is -0.000000625811651 DEMax= 6.26D-07 State 1 2nd order lowering -0.130934781438E-08 norm 1.70D-06 Iteration 14 internal iteration 14 dimension is 16 Root 1 not converged, maximum delta is 0.000229413423075 Eigenvalues at current iteration: Root 1 : -458.533732126859100 Change is -0.000000301883176 DEMax= 3.02D-07 State 1 2nd order lowering -0.660995839159E-09 norm 1.21D-06 Iteration 15 internal iteration 15 dimension is 17 Root 1 not converged, maximum delta is 0.000185833202949 Eigenvalues at current iteration: Root 1 : -458.533732282914200 Change is -0.000000156055023 DEMax= 1.56D-07 State 1 2nd order lowering -0.348848541561E-09 norm 8.80D-07 Iteration 16 internal iteration 16 dimension is 18 Root 1 not converged, maximum delta is 0.000143954981379 Eigenvalues at current iteration: Root 1 : -458.533732364788400 Change is -0.000000081874248 DEMax= 8.19D-08 State 1 2nd order lowering -0.184136240205E-09 norm 6.39D-07 Iteration 17 internal iteration 17 dimension is 19 Root 1 not converged, maximum delta is 0.000106385730239 Eigenvalues at current iteration: Root 1 : -458.533732407899900 Change is -0.000000043111470 DEMax= 4.31D-08 State 1 2nd order lowering -0.960447781961E-10 norm 4.62D-07 Iteration 18 internal iteration 18 dimension is 20 Root 1 not converged, maximum delta is 0.000073660515913 Eigenvalues at current iteration: Root 1 : -458.533732430142400 Change is -0.000000022242546 DEMax= 2.22D-08 State 1 2nd order lowering -0.495172471241E-10 norm 3.32D-07 Iteration 19 internal iteration 19 dimension is 21 Root 1 not converged, maximum delta is 0.000047601808222 Eigenvalues at current iteration: Root 1 : -458.533732441314800 Change is -0.000000011172403 DEMax= 1.12D-08 State 1 2nd order lowering -0.240893942669E-10 norm 2.31D-07 Iteration 20 internal iteration 20 dimension is 22 Root 1 not converged, maximum delta is 0.000029126931016 Eigenvalues at current iteration: Root 1 : -458.533732446807600 Change is -0.000000005492780 DEMax= 5.49D-09 State 1 2nd order lowering -0.115730005655E-10 norm 1.60D-07 Iteration 21 internal iteration 21 dimension is 23 Root 1 not converged, maximum delta is 0.000016658411888 Eigenvalues at current iteration: Root 1 : -458.533732449434700 Change is -0.000000002627075 DEMax= 2.63D-09 State 1 2nd order lowering -0.559087910473E-11 norm 1.11D-07 Iteration 22 internal iteration 22 dimension is 24 Root 1 not converged, maximum delta is 0.000010741028216 Eigenvalues at current iteration: Root 1 : -458.533732450690300 Change is -0.000000001255614 DEMax= 1.26D-09 State 1 2nd order lowering -0.265305898839E-11 norm 7.67D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5337324507 Full Convergence on CI vector Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU -0.000064 UV -0.017841 TOTAL -458.551637 ITN= 1 MaxIt= 64 E= -458.5337324507 DE=-4.59D+02 Acc= 1.00D-08 Lan= 24 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.533732451 ( 1) 0.8861572 ( 3)-0.1133306 ( 409)-0.1004751 ( 465)-0.0970245 ( 596) 0.0883850 ( 36)-0.0825677 ( 57) 0.0710757 ( 53)-0.0705804 ( 3580)-0.0701597 ( 55)-0.0656916 ( 22161) 0.0581327 ( 3575)-0.0558492 ( 3749)-0.0552279 ( 22399) 0.0521392 ( 33) 0.0497235 ( 8) 0.0492079 ( 3687)-0.0481474 ( 505) 0.0479698 ( 3751)-0.0474784 ( 3830)-0.0453472 ( 107450) 0.0443700 ( 15)-0.0440115 ( 1541) 0.0434264 ( 10732) 0.0411807 ( 22397) 0.0390063 ( 23007) 0.0388527 ( 468) 0.0383869 ( 76) 0.0381129 ( 22159) 0.0381003 ( 3832) 0.0378426 ( 3655)-0.0372440 ( 3828)-0.0364782 ( 23035) 0.0363124 ( 106960) 0.0357280 ( 22164)-0.0337230 ( 106965) 0.0333973 ( 12)-0.0333777 ( 66)-0.0331699 ( 3753) 0.0330695 ( 10)-0.0327022 ( 22608) 0.0325342 ( 22578)-0.0325164 ( 781) 0.0324956 ( 74) 0.0321220 ( 3574) 0.0317109 ( 3746) 0.0312184 ( 3916)-0.0310645 ( 3839) 0.0307553 ( 109308) 0.0301946 ( 435)-0.0301226 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 427350 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.530924552382900 DEMax= 0.00D+00 State 1 2nd order lowering -0.447496691692E-04 norm 3.15D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.029584016835935 Eigenvalues at current iteration: Root 1 : -458.553503367406600 Change is -0.022578815023678 DEMax= 2.26D-02 State 1 2nd order lowering -0.750284826287E-05 norm 1.29D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.010248141394788 Eigenvalues at current iteration: Root 1 : -458.556498125841000 Change is -0.002994758434340 DEMax= 2.99D-03 State 1 2nd order lowering -0.195543102978E-05 norm 6.59D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.005950924118890 Eigenvalues at current iteration: Root 1 : -458.557137609309800 Change is -0.000639483468888 DEMax= 6.39D-04 State 1 2nd order lowering -0.638717908320E-06 norm 3.77D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.003844545491855 Eigenvalues at current iteration: Root 1 : -458.557316278153800 Change is -0.000178668844001 DEMax= 1.79D-04 State 1 2nd order lowering -0.238099679299E-06 norm 2.30D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.002406662347386 Eigenvalues at current iteration: Root 1 : -458.557372734700400 Change is -0.000056456546531 DEMax= 5.65D-05 State 1 2nd order lowering -0.106940479999E-06 norm 1.54D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.001525177566813 Eigenvalues at current iteration: Root 1 : -458.557393631384900 Change is -0.000020896684475 DEMax= 2.09D-05 State 1 2nd order lowering -0.528399080635E-07 norm 1.08D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.001152998260520 Eigenvalues at current iteration: Root 1 : -458.557403825830900 Change is -0.000010194446020 DEMax= 1.02D-05 State 1 2nd order lowering -0.227083103600E-07 norm 7.10D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000844244803928 Eigenvalues at current iteration: Root 1 : -458.557408806230600 Change is -0.000004980399694 DEMax= 4.98D-06 State 1 2nd order lowering -0.102210217858E-07 norm 4.76D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000534519016910 Eigenvalues at current iteration: Root 1 : -458.557411063901700 Change is -0.000002257671156 DEMax= 2.26D-06 State 1 2nd order lowering -0.494638688795E-08 norm 3.31D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000314677242559 Eigenvalues at current iteration: Root 1 : -458.557412101856600 Change is -0.000001037954917 DEMax= 1.04D-06 State 1 2nd order lowering -0.237018686216E-08 norm 2.29D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000173857218066 Eigenvalues at current iteration: Root 1 : -458.557412588864000 Change is -0.000000487007355 DEMax= 4.87D-07 State 1 2nd order lowering -0.107074576798E-08 norm 1.54D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000086230444816 Eigenvalues at current iteration: Root 1 : -458.557412816487000 Change is -0.000000227623048 DEMax= 2.28D-07 State 1 2nd order lowering -0.493326256314E-09 norm 1.05D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000052695623571 Eigenvalues at current iteration: Root 1 : -458.557412926094400 Change is -0.000000109607356 DEMax= 1.10D-07 State 1 2nd order lowering -0.251580327395E-09 norm 7.47D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000048370686505 Eigenvalues at current iteration: Root 1 : -458.557412983419100 Change is -0.000000057324655 DEMax= 5.73D-08 State 1 2nd order lowering -0.136301470117E-09 norm 5.50D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000044712015303 Eigenvalues at current iteration: Root 1 : -458.557413014939100 Change is -0.000000031520017 DEMax= 3.15D-08 State 1 2nd order lowering -0.767069339179E-10 norm 4.13D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000035276593403 Eigenvalues at current iteration: Root 1 : -458.557413032227300 Change is -0.000000017288187 DEMax= 1.73D-08 State 1 2nd order lowering -0.424117353310E-10 norm 3.07D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000023677852291 Eigenvalues at current iteration: Root 1 : -458.557413041371700 Change is -0.000000009144401 DEMax= 9.14D-09 State 1 2nd order lowering -0.221029025787E-10 norm 2.22D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000016508874359 Eigenvalues at current iteration: Root 1 : -458.557413046019200 Change is -0.000000004647575 DEMax= 4.65D-09 State 1 2nd order lowering -0.106972692688E-10 norm 1.54D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000012008485796 Eigenvalues at current iteration: Root 1 : -458.557413048293900 Change is -0.000000002274703 DEMax= 2.27D-09 State 1 2nd order lowering -0.494886115332E-11 norm 1.05D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000008989612187 Eigenvalues at current iteration: Root 1 : -458.557413049402100 Change is -0.000000001108162 DEMax= 1.11D-09 State 1 2nd order lowering -0.243392777893E-11 norm 7.35D-08 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000007214168126 Eigenvalues at current iteration: Root 1 : -458.557413049978300 Change is -0.000000000576165 DEMax= 5.76D-10 State 1 2nd order lowering -0.131106770162E-11 norm 5.39D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5574130500 Full Convergence on CI vector ITN= 2 MaxIt= 64 E= -458.5574130500 DE=-2.37D-02 Acc= 1.00D-08 Lan= 22 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.557413050 ( 1) 0.8675489 ( 3)-0.1172813 ( 36)-0.0980275 ( 465)-0.0959979 ( 409)-0.0951454 ( 53)-0.0942795 ( 596) 0.0779685 ( 55)-0.0748405 ( 3580)-0.0677352 ( 22161) 0.0665827 ( 3575)-0.0650581 ( 57) 0.0612084 ( 8) 0.0607414 ( 22399) 0.0585344 ( 3687)-0.0554659 ( 3830)-0.0554170 ( 3751)-0.0530983 ( 107450) 0.0500803 ( 31) 0.0499497 ( 3749)-0.0496897 ( 468) 0.0494453 ( 10732) 0.0469738 ( 15)-0.0455825 ( 23007) 0.0440618 ( 33) 0.0432254 ( 23035) 0.0409867 ( 505) 0.0407386 ( 106960) 0.0397738 ( 3832) 0.0397331 ( 3655)-0.0393315 ( 3916)-0.0392694 ( 444) 0.0389080 ( 92)-0.0380700 ( 3746) 0.0380401 ( 1541) 0.0376419 ( 3839) 0.0360633 ( 109308) 0.0353709 ( 781) 0.0347654 ( 22578)-0.0347506 ( 10)-0.0343643 ( 108435) 0.0340348 ( 23220)-0.0339566 ( 473)-0.0336317 ( 475)-0.0336189 ( 3828)-0.0329174 ( 22880) 0.0325447 ( 3770)-0.0324220 ( 22164)-0.0319923 ( 32) 0.0309325 ( 22584)-0.0308653 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 427350 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.556712365161300 DEMax= 0.00D+00 State 1 2nd order lowering -0.472162995646E-05 norm 1.02D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.007902043886273 Eigenvalues at current iteration: Root 1 : -458.559173760548300 Change is -0.002461395387058 DEMax= 2.46D-03 State 1 2nd order lowering -0.686881640418E-06 norm 3.91D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.003436962826776 Eigenvalues at current iteration: Root 1 : -458.559481725732400 Change is -0.000307965184106 DEMax= 3.08D-04 State 1 2nd order lowering -0.141203782308E-06 norm 1.77D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.001664350975949 Eigenvalues at current iteration: Root 1 : -458.559533936021100 Change is -0.000052210288686 DEMax= 5.22D-05 State 1 2nd order lowering -0.412235532373E-07 norm 9.57D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000900232799084 Eigenvalues at current iteration: Root 1 : -458.559545544354600 Change is -0.000011608333523 DEMax= 1.16D-05 State 1 2nd order lowering -0.235148790639E-07 norm 7.22D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000485804712036 Eigenvalues at current iteration: Root 1 : -458.559549286795400 Change is -0.000003742440754 DEMax= 3.74D-06 State 1 2nd order lowering -0.102801944595E-07 norm 4.78D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000504544887351 Eigenvalues at current iteration: Root 1 : -458.559551625516500 Change is -0.000002338721060 DEMax= 2.34D-06 State 1 2nd order lowering -0.401696319365E-08 norm 2.99D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000320394759365 Eigenvalues at current iteration: Root 1 : -458.559552545498700 Change is -0.000000919982256 DEMax= 9.20D-07 State 1 2nd order lowering -0.242621868913E-08 norm 2.32D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000224862961368 Eigenvalues at current iteration: Root 1 : -458.559553016918300 Change is -0.000000471419582 DEMax= 4.71D-07 State 1 2nd order lowering -0.114647428663E-08 norm 1.60D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000193085716935 Eigenvalues at current iteration: Root 1 : -458.559553281662900 Change is -0.000000264744642 DEMax= 2.65D-07 State 1 2nd order lowering -0.570510790021E-09 norm 1.13D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000129240616185 Eigenvalues at current iteration: Root 1 : -458.559553400358300 Change is -0.000000118695311 DEMax= 1.19D-07 State 1 2nd order lowering -0.292038674268E-09 norm 8.05D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000093557762561 Eigenvalues at current iteration: Root 1 : -458.559553459475500 Change is -0.000000059117212 DEMax= 5.91D-08 State 1 2nd order lowering -0.133309572923E-09 norm 5.44D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000068197808134 Eigenvalues at current iteration: Root 1 : -458.559553488624700 Change is -0.000000029149192 DEMax= 2.91D-08 State 1 2nd order lowering -0.672646069398E-10 norm 3.86D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000049674504933 Eigenvalues at current iteration: Root 1 : -458.559553503397500 Change is -0.000000014772809 DEMax= 1.48D-08 State 1 2nd order lowering -0.369735184773E-10 norm 2.86D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000037637135721 Eigenvalues at current iteration: Root 1 : -458.559553511631300 Change is -0.000000008233883 DEMax= 8.23D-09 State 1 2nd order lowering -0.202259859811E-10 norm 2.12D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000025994697564 Eigenvalues at current iteration: Root 1 : -458.559553516061600 Change is -0.000000004430206 DEMax= 4.43D-09 State 1 2nd order lowering -0.105310099717E-10 norm 1.53D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000016240048374 Eigenvalues at current iteration: Root 1 : -458.559553518322500 Change is -0.000000002260947 DEMax= 2.26D-09 State 1 2nd order lowering -0.519596563440E-11 norm 1.07D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000009477724868 Eigenvalues at current iteration: Root 1 : -458.559553519442500 Change is -0.000000001119986 DEMax= 1.12D-09 State 1 2nd order lowering -0.264772284280E-11 norm 7.67D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5595535194 Full Convergence on CI vector ITN= 3 MaxIt= 64 E= -458.5595535194 DE=-2.14D-03 Acc= 1.00D-08 Lan= 18 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.559553519 ( 1) 0.8675753 ( 3)-0.1164545 ( 465)-0.1014063 ( 409)-0.0997863 ( 36)-0.0994336 ( 53)-0.0979570 ( 596) 0.0800260 ( 55)-0.0799906 ( 3580)-0.0671958 ( 3575)-0.0663165 ( 22161) 0.0654246 ( 22399) 0.0625217 ( 57) 0.0592165 ( 3687)-0.0591734 ( 8) 0.0581274 ( 3830)-0.0573269 ( 107450) 0.0513867 ( 3751)-0.0501847 ( 468) 0.0499326 ( 3749)-0.0496477 ( 10732) 0.0476347 ( 23035) 0.0451379 ( 15)-0.0447851 ( 23007) 0.0434211 ( 505) 0.0423538 ( 33) 0.0411576 ( 3916)-0.0410951 ( 32) 0.0410761 ( 3832) 0.0407084 ( 3655)-0.0395191 ( 3746) 0.0395014 ( 106960) 0.0392151 ( 3839) 0.0371071 ( 31) 0.0367334 ( 47) 0.0365786 ( 10)-0.0362590 ( 109308) 0.0360720 ( 781) 0.0355329 ( 108435) 0.0354106 ( 22578)-0.0352758 ( 1541) 0.0350030 ( 23220)-0.0348134 ( 12)-0.0347387 ( 22880) 0.0339404 ( 22164)-0.0316322 ( 3828)-0.0314463 ( 3574) 0.0309560 ( 22584)-0.0309218 ( 22397) 0.0308516 ( 418) 0.0301805 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 427350 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.559761159427100 DEMax= 0.00D+00 State 1 2nd order lowering -0.981769728322E-07 norm 1.48D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001785100114114 Eigenvalues at current iteration: Root 1 : -458.559812752461500 Change is -0.000051593034414 DEMax= 5.16D-05 State 1 2nd order lowering -0.124426905044E-07 norm 5.26D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000514814641575 Eigenvalues at current iteration: Root 1 : -458.559818256987700 Change is -0.000005504526200 DEMax= 5.50D-06 State 1 2nd order lowering -0.297976314292E-08 norm 2.57D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000140615822662 Eigenvalues at current iteration: Root 1 : -458.559818907456300 Change is -0.000000650468564 DEMax= 6.50D-07 State 1 2nd order lowering -0.262325999715E-08 norm 2.41D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000159389255909 Eigenvalues at current iteration: Root 1 : -458.559819344336700 Change is -0.000000436880384 DEMax= 4.37D-07 State 1 2nd order lowering -0.512510566474E-09 norm 1.07D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000136752124258 Eigenvalues at current iteration: Root 1 : -458.559819486739400 Change is -0.000000142402712 DEMax= 1.42D-07 State 1 2nd order lowering -0.388623424634E-09 norm 9.29D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000106879520665 Eigenvalues at current iteration: Root 1 : -458.559819555471100 Change is -0.000000068731708 DEMax= 6.87D-08 State 1 2nd order lowering -0.147204631764E-09 norm 5.72D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000104394800164 Eigenvalues at current iteration: Root 1 : -458.559819593711800 Change is -0.000000038240728 DEMax= 3.82D-08 State 1 2nd order lowering -0.102551960479E-09 norm 4.77D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000080075581000 Eigenvalues at current iteration: Root 1 : -458.559819614437800 Change is -0.000000020725963 DEMax= 2.07D-08 State 1 2nd order lowering -0.469602827162E-10 norm 3.23D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000062907070057 Eigenvalues at current iteration: Root 1 : -458.559819626032700 Change is -0.000000011594921 DEMax= 1.16D-08 State 1 2nd order lowering -0.282787864166E-10 norm 2.51D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000036298197872 Eigenvalues at current iteration: Root 1 : -458.559819631325600 Change is -0.000000005292918 DEMax= 5.29D-09 State 1 2nd order lowering -0.122945174517E-10 norm 1.65D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000022867275778 Eigenvalues at current iteration: Root 1 : -458.559819633968500 Change is -0.000000002642821 DEMax= 2.64D-09 State 1 2nd order lowering -0.568733040165E-11 norm 1.12D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000011511319473 Eigenvalues at current iteration: Root 1 : -458.559819635058700 Change is -0.000000001090200 DEMax= 1.09D-09 State 1 2nd order lowering -0.262467388838E-11 norm 7.63D-08 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000007116392108 Eigenvalues at current iteration: Root 1 : -458.559819635623300 Change is -0.000000000564683 DEMax= 5.65D-10 State 1 2nd order lowering -0.122338140898E-11 norm 5.21D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5598196356 Full Convergence on CI vector ITN= 4 MaxIt= 64 E= -458.5598196356 DE=-2.66D-04 Acc= 1.00D-08 Lan= 14 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.559819636 ( 1) 0.8676963 ( 3)-0.1164704 ( 465)-0.1015618 ( 409)-0.0996613 ( 36)-0.0988643 ( 53)-0.0976528 ( 55)-0.0805236 ( 596) 0.0795482 ( 3580)-0.0661494 ( 3575)-0.0661332 ( 22161) 0.0651076 ( 22399) 0.0627404 ( 3687)-0.0593825 ( 57) 0.0576074 ( 3830)-0.0573327 ( 8) 0.0568203 ( 107450) 0.0514535 ( 3751)-0.0500411 ( 468) 0.0496724 ( 3749)-0.0489666 ( 10732) 0.0476364 ( 23035) 0.0454142 ( 15)-0.0443543 ( 32) 0.0435760 ( 23007) 0.0432583 ( 505) 0.0417661 ( 3916)-0.0414394 ( 3832) 0.0403314 ( 33) 0.0398130 ( 3655)-0.0396159 ( 3746) 0.0393569 ( 106960) 0.0391485 ( 47) 0.0390409 ( 3839) 0.0371534 ( 10)-0.0365948 ( 12)-0.0363012 ( 109308) 0.0361174 ( 31) 0.0360390 ( 108435) 0.0355611 ( 22578)-0.0352929 ( 781) 0.0351978 ( 23220)-0.0349549 ( 1541) 0.0343278 ( 22880) 0.0341795 ( 3574) 0.0318248 ( 22164)-0.0311617 ( 3828)-0.0311038 ( 22397) 0.0308080 ( 22584)-0.0306752 ( 22608) 0.0300704 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 427350 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.559850065420200 DEMax= 0.00D+00 State 1 2nd order lowering -0.877787826984E-08 norm 4.42D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000446062615094 Eigenvalues at current iteration: Root 1 : -458.559854585901600 Change is -0.000004520481411 DEMax= 4.52D-06 State 1 2nd order lowering -0.106645352300E-08 norm 1.54D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000125512812833 Eigenvalues at current iteration: Root 1 : -458.559855034030500 Change is -0.000000448128901 DEMax= 4.48D-07 State 1 2nd order lowering -0.386564083535E-09 norm 9.26D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000024728889842 Eigenvalues at current iteration: Root 1 : -458.559855087706400 Change is -0.000000053675819 DEMax= 5.37D-08 State 1 2nd order lowering -0.185442816307E-09 norm 6.42D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000043375443629 Eigenvalues at current iteration: Root 1 : -458.559855133820100 Change is -0.000000046113712 DEMax= 4.61D-08 State 1 2nd order lowering -0.575226680613E-10 norm 3.57D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000023644517266 Eigenvalues at current iteration: Root 1 : -458.559855144737300 Change is -0.000000010917233 DEMax= 1.09D-08 State 1 2nd order lowering -0.320941909488E-10 norm 2.67D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000029907333229 Eigenvalues at current iteration: Root 1 : -458.559855152269300 Change is -0.000000007531980 DEMax= 7.53D-09 State 1 2nd order lowering -0.157784955697E-10 norm 1.87D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000021061906215 Eigenvalues at current iteration: Root 1 : -458.559855155443400 Change is -0.000000003174137 DEMax= 3.17D-09 State 1 2nd order lowering -0.837067899978E-11 norm 1.36D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000021001989255 Eigenvalues at current iteration: Root 1 : -458.559855157478900 Change is -0.000000002035506 DEMax= 2.04D-09 State 1 2nd order lowering -0.528887344607E-11 norm 1.08D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000015184355333 Eigenvalues at current iteration: Root 1 : -458.559855158559500 Change is -0.000000001080537 DEMax= 1.08D-09 State 1 2nd order lowering -0.256408723909E-11 norm 7.54D-08 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000011234678516 Eigenvalues at current iteration: Root 1 : -458.559855159160500 Change is -0.000000000601005 DEMax= 6.01D-10 State 1 2nd order lowering -0.143441304431E-11 norm 5.64D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5598551592 Full Convergence on CI vector ITN= 5 MaxIt= 64 E= -458.5598551592 DE=-3.55D-05 Acc= 1.00D-08 Lan= 11 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.559855159 ( 1) 0.8677479 ( 3)-0.1163715 ( 465)-0.1016173 ( 409)-0.0996031 ( 36)-0.0987758 ( 53)-0.0976598 ( 55)-0.0806400 ( 596) 0.0793836 ( 3575)-0.0660561 ( 3580)-0.0658162 ( 22161) 0.0649898 ( 22399) 0.0628279 ( 3687)-0.0594542 ( 3830)-0.0573300 ( 57) 0.0571426 ( 8) 0.0565977 ( 107450) 0.0514710 ( 3751)-0.0498811 ( 468) 0.0496960 ( 3749)-0.0487442 ( 10732) 0.0476384 ( 23035) 0.0455219 ( 15)-0.0442233 ( 32) 0.0442142 ( 23007) 0.0431954 ( 3916)-0.0415782 ( 505) 0.0415681 ( 3832) 0.0402634 ( 47) 0.0396657 ( 3655)-0.0396432 ( 33) 0.0394206 ( 3746) 0.0393806 ( 106960) 0.0391146 ( 3839) 0.0371794 ( 10)-0.0367514 ( 12)-0.0366633 ( 109308) 0.0361268 ( 31) 0.0357857 ( 108435) 0.0356250 ( 22578)-0.0353053 ( 781) 0.0351580 ( 23220)-0.0350131 ( 22880) 0.0342720 ( 1541) 0.0340936 ( 3574) 0.0320636 ( 22164)-0.0310104 ( 3828)-0.0309720 ( 22397) 0.0307676 ( 22584)-0.0306545 ( 3581)-0.0302477 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 427350 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.559859649152400 DEMax= 0.00D+00 State 1 2nd order lowering -0.804182008408E-09 norm 1.34D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000119344558756 Eigenvalues at current iteration: Root 1 : -458.559860056640200 Change is -0.000000407487846 DEMax= 4.07D-07 State 1 2nd order lowering -0.114256959823E-09 norm 5.04D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000025497705250 Eigenvalues at current iteration: Root 1 : -458.559860088828500 Change is -0.000000032188325 DEMax= 3.22D-08 State 1 2nd order lowering -0.106753497528E-09 norm 4.87D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000020374567278 Eigenvalues at current iteration: Root 1 : -458.559860104026500 Change is -0.000000015197941 DEMax= 1.52D-08 State 1 2nd order lowering -0.196403480594E-10 norm 2.09D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000015689997559 Eigenvalues at current iteration: Root 1 : -458.559860108180500 Change is -0.000000004154003 DEMax= 4.15D-09 State 1 2nd order lowering -0.126637545158E-10 norm 1.68D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000019302122089 Eigenvalues at current iteration: Root 1 : -458.559860110980400 Change is -0.000000002799879 DEMax= 2.80D-09 State 1 2nd order lowering -0.477746855528E-11 norm 1.03D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000013473852906 Eigenvalues at current iteration: Root 1 : -458.559860112017900 Change is -0.000000001037563 DEMax= 1.04D-09 State 1 2nd order lowering -0.307929913782E-11 norm 8.27D-08 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000014509878166 Eigenvalues at current iteration: Root 1 : -458.559860112740300 Change is -0.000000000722366 DEMax= 7.22D-10 State 1 2nd order lowering -0.168290588945E-11 norm 6.11D-08 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000010921405285 Eigenvalues at current iteration: Root 1 : -458.559860113123800 Change is -0.000000000383466 DEMax= 3.83D-10 State 1 2nd order lowering -0.885991109546E-12 norm 4.44D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5598601131 Full Convergence on CI vector ITN= 6 MaxIt= 64 E= -458.5598601131 DE=-4.95D-06 Acc= 1.00D-08 Lan= 9 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.559860113 ( 1) 0.8677590 ( 3)-0.1163470 ( 465)-0.1016270 ( 409)-0.0995921 ( 36)-0.0987270 ( 53)-0.0976650 ( 55)-0.0806884 ( 596) 0.0793288 ( 3575)-0.0660446 ( 3580)-0.0657064 ( 22161) 0.0649564 ( 22399) 0.0628547 ( 3687)-0.0594715 ( 3830)-0.0573379 ( 57) 0.0569990 ( 8) 0.0565284 ( 107450) 0.0514744 ( 3751)-0.0498458 ( 468) 0.0496929 ( 3749)-0.0486691 ( 10732) 0.0476344 ( 23035) 0.0455569 ( 32) 0.0443838 ( 15)-0.0441874 ( 23007) 0.0431795 ( 3916)-0.0416230 ( 505) 0.0415031 ( 3832) 0.0402370 ( 47) 0.0398349 ( 3655)-0.0396543 ( 3746) 0.0393823 ( 33) 0.0393091 ( 106960) 0.0391094 ( 3839) 0.0371888 ( 10)-0.0367877 ( 12)-0.0367666 ( 109308) 0.0361278 ( 31) 0.0357244 ( 108435) 0.0356448 ( 22578)-0.0353137 ( 781) 0.0351308 ( 23220)-0.0350308 ( 22880) 0.0343001 ( 1541) 0.0340188 ( 3574) 0.0321243 ( 22164)-0.0309652 ( 3828)-0.0309321 ( 22397) 0.0307643 ( 22584)-0.0306370 ( 3581)-0.0303525 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 427350 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.559860780470200 DEMax= 0.00D+00 State 1 2nd order lowering -0.740076794229E-10 norm 4.06D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000028268314658 Eigenvalues at current iteration: Root 1 : -458.559860815825900 Change is -0.000000035355754 DEMax= 3.54D-08 State 1 2nd order lowering -0.185509294917E-10 norm 2.03D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000006487078330 Eigenvalues at current iteration: Root 1 : -458.559860818431300 Change is -0.000000002605361 DEMax= 2.61D-09 State 1 2nd order lowering -0.946618564416E-11 norm 1.45D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000012708310432 Eigenvalues at current iteration: Root 1 : -458.559860820731600 Change is -0.000000002300283 DEMax= 2.30D-09 State 1 2nd order lowering -0.289170207622E-11 norm 8.01D-08 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000007635731686 Eigenvalues at current iteration: Root 1 : -458.559860821315500 Change is -0.000000000583952 DEMax= 5.84D-10 State 1 2nd order lowering -0.171535387805E-11 norm 6.17D-08 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000009357537809 Eigenvalues at current iteration: Root 1 : -458.559860821714500 Change is -0.000000000398984 DEMax= 3.99D-10 State 1 2nd order lowering -0.101342511605E-11 norm 4.74D-08 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000007734987606 Eigenvalues at current iteration: Root 1 : -458.559860821928500 Change is -0.000000000213959 DEMax= 2.14D-10 State 1 2nd order lowering -0.499037167349E-12 norm 3.33D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5598608219 Full Convergence on CI vector ITN= 7 MaxIt= 64 E= -458.5598608219 DE=-7.09D-07 Acc= 1.00D-08 Lan= 7 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.559860822 ( 1) 0.8677622 ( 3)-0.1163383 ( 465)-0.1016247 ( 409)-0.0995904 ( 36)-0.0987088 ( 53)-0.0976754 ( 55)-0.0807072 ( 596) 0.0793104 ( 3575)-0.0660471 ( 3580)-0.0656729 ( 22161) 0.0649477 ( 22399) 0.0628630 ( 3687)-0.0594738 ( 3830)-0.0573451 ( 57) 0.0569614 ( 8) 0.0565191 ( 107450) 0.0514732 ( 3751)-0.0498372 ( 468) 0.0496914 ( 3749)-0.0486465 ( 10732) 0.0476305 ( 23035) 0.0455686 ( 32) 0.0444107 ( 15)-0.0441804 ( 23007) 0.0431760 ( 3916)-0.0416382 ( 505) 0.0414804 ( 3832) 0.0402285 ( 47) 0.0398633 ( 3655)-0.0396581 ( 3746) 0.0393832 ( 33) 0.0392844 ( 106960) 0.0391096 ( 3839) 0.0371905 ( 10)-0.0367938 ( 12)-0.0367856 ( 109308) 0.0361263 ( 31) 0.0357166 ( 108435) 0.0356502 ( 22578)-0.0353179 ( 781) 0.0351186 ( 23220)-0.0350362 ( 22880) 0.0343088 ( 1541) 0.0339943 ( 3574) 0.0321327 ( 22164)-0.0309541 ( 3828)-0.0309199 ( 22397) 0.0307654 ( 22584)-0.0306291 ( 3581)-0.0303758 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 427350 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.559860920544900 DEMax= 0.00D+00 State 1 2nd order lowering -0.936086013115E-11 norm 1.44D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000011492099293 Eigenvalues at current iteration: Root 1 : -458.559860924606600 Change is -0.000000004061690 DEMax= 4.06D-09 State 1 2nd order lowering -0.449375046187E-11 norm 9.99D-08 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000003351323343 Eigenvalues at current iteration: Root 1 : -458.559860925100100 Change is -0.000000000493515 DEMax= 4.94D-10 State 1 2nd order lowering -0.105310720516E-11 norm 4.84D-08 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000007478666185 Eigenvalues at current iteration: Root 1 : -458.559860925445400 Change is -0.000000000345267 DEMax= 3.45D-10 State 1 2nd order lowering -0.866997904058E-12 norm 4.39D-08 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000005642025130 Eigenvalues at current iteration: Root 1 : -458.559860925607200 Change is -0.000000000161833 DEMax= 1.62D-10 State 1 2nd order lowering -0.285874862139E-12 norm 2.52D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5598609256 Full Convergence on CI vector ITN= 8 MaxIt= 64 E= -458.5598609256 DE=-1.04D-07 Acc= 1.00D-08 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.559860926 ( 1) 0.8677632 ( 3)-0.1163354 ( 465)-0.1016217 ( 409)-0.0995893 ( 36)-0.0987024 ( 53)-0.0976764 ( 55)-0.0807117 ( 596) 0.0793032 ( 3575)-0.0660483 ( 3580)-0.0656630 ( 22161) 0.0649449 ( 22399) 0.0628656 ( 3687)-0.0594730 ( 3830)-0.0573479 ( 57) 0.0569500 ( 8) 0.0565166 ( 107450) 0.0514727 ( 3751)-0.0498358 ( 468) 0.0496902 ( 3749)-0.0486398 ( 10732) 0.0476281 ( 23035) 0.0455729 ( 32) 0.0444179 ( 15)-0.0441794 ( 23007) 0.0431746 ( 3916)-0.0416424 ( 505) 0.0414729 ( 3832) 0.0402258 ( 47) 0.0398711 ( 3655)-0.0396598 ( 3746) 0.0393836 ( 33) 0.0392775 ( 106960) 0.0391095 ( 3839) 0.0371904 ( 10)-0.0367943 ( 12)-0.0367917 ( 109308) 0.0361256 ( 31) 0.0357168 ( 108435) 0.0356521 ( 22578)-0.0353199 ( 781) 0.0351132 ( 23220)-0.0350388 ( 22880) 0.0343114 ( 1541) 0.0339864 ( 3574) 0.0321341 ( 22164)-0.0309516 ( 3828)-0.0309170 ( 22397) 0.0307666 ( 22584)-0.0306253 ( 3581)-0.0303819 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 427350 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.559860940403400 DEMax= 0.00D+00 State 1 2nd order lowering -0.151203909957E-11 norm 5.80D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000004900594653 Eigenvalues at current iteration: Root 1 : -458.559860940919200 Change is -0.000000000515797 DEMax= 5.16D-10 State 1 2nd order lowering -0.131595097195E-11 norm 5.40D-08 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000003010757453 Eigenvalues at current iteration: Root 1 : -458.559860941086700 Change is -0.000000000167518 DEMax= 1.68D-10 State 1 2nd order lowering -0.299830983224E-12 norm 2.58D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5598609411 Full Convergence on CI vector ITN= 9 MaxIt= 64 E= -458.5598609411 DE=-1.55D-08 Acc= 1.00D-08 Lan= 3 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.559860941 ( 1) 0.8677636 ( 3)-0.1163344 ( 465)-0.1016204 ( 409)-0.0995888 ( 36)-0.0987006 ( 53)-0.0976769 ( 55)-0.0807126 ( 596) 0.0793011 ( 3575)-0.0660485 ( 3580)-0.0656602 ( 22161) 0.0649445 ( 22399) 0.0628665 ( 3687)-0.0594729 ( 3830)-0.0573488 ( 57) 0.0569470 ( 8) 0.0565166 ( 107450) 0.0514718 ( 3751)-0.0498354 ( 468) 0.0496900 ( 3749)-0.0486376 ( 10732) 0.0476277 ( 23035) 0.0455743 ( 32) 0.0444196 ( 15)-0.0441792 ( 23007) 0.0431744 ( 3916)-0.0416434 ( 505) 0.0414710 ( 3832) 0.0402252 ( 47) 0.0398726 ( 3655)-0.0396602 ( 3746) 0.0393838 ( 33) 0.0392757 ( 106960) 0.0391093 ( 3839) 0.0371907 ( 10)-0.0367941 ( 12)-0.0367928 ( 109308) 0.0361247 ( 31) 0.0357169 ( 108435) 0.0356527 ( 22578)-0.0353206 ( 781) 0.0351118 ( 23220)-0.0350397 ( 22880) 0.0343122 ( 1541) 0.0339843 ( 3574) 0.0321344 ( 22164)-0.0309512 ( 3828)-0.0309157 ( 22397) 0.0307671 ( 22584)-0.0306242 ( 3581)-0.0303836 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 427350 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.559860943125800 DEMax= 0.00D+00 State 1 2nd order lowering -0.640337181884E-12 norm 3.77D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000004304745424 Eigenvalues at current iteration: Root 1 : -458.559860943347800 Change is -0.000000000222030 DEMax= 2.22D-10 State 1 2nd order lowering -0.116201156654E-11 norm 5.08D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5598609433 Full Convergence on CI vector ITN= 10 MaxIt= 64 E= -458.5598609433 DE=-2.26D-09 Acc= 1.00D-08 Lan= 2 ... Do an extra-iteration for final printing. In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -458.559860943 ( 1) 0.8677637 ( 3)-0.1163342 ( 465)-0.1016200 ( 409)-0.0995886 ( 36)-0.0986997 ( 53)-0.0976772 ( 55)-0.0807133 ( 596) 0.0793002 ( 3575)-0.0660488 ( 3580)-0.0656585 ( 22161) 0.0649442 ( 22399) 0.0628665 ( 3687)-0.0594727 ( 3830)-0.0573493 ( 57) 0.0569456 ( 8) 0.0565164 ( 107450) 0.0514719 ( 3751)-0.0498352 ( 468) 0.0496900 ( 3749)-0.0486364 ( 10732) 0.0476276 ( 23035) 0.0455745 ( 32) 0.0444199 ( 15)-0.0441792 ( 23007) 0.0431743 ( 3916)-0.0416439 ( 505) 0.0414700 ( 3832) 0.0402248 ( 47) 0.0398730 ( 3655)-0.0396605 ( 3746) 0.0393838 ( 33) 0.0392748 ( 106960) 0.0391094 ( 3839) 0.0371905 ( 10)-0.0367942 ( 12)-0.0367933 ( 109308) 0.0361247 ( 31) 0.0357175 ( 108435) 0.0356529 ( 22578)-0.0353209 ( 781) 0.0351111 ( 23220)-0.0350397 ( 22880) 0.0343123 ( 1541) 0.0339835 ( 3574) 0.0321344 ( 22164)-0.0309509 ( 3828)-0.0309152 ( 22397) 0.0307672 ( 22584)-0.0306238 ( 3581)-0.0303844 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 427350 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -458.559860943487600 DEMax= 0.00D+00 State 1 2nd order lowering -0.142911287628E-11 norm 5.63D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001170555888 Eigenvalues at current iteration: Root 1 : -458.559860943634900 Change is -0.000000000147338 DEMax= 1.47D-10 State 1 2nd order lowering -0.479720729191E-12 norm 3.26D-08 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000007141800338 Eigenvalues at current iteration: Root 1 : -458.559860943871700 Change is -0.000000000236810 DEMax= 2.37D-10 State 1 2nd order lowering -0.240464768225E-12 norm 2.31D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -458.5598609439 Full Convergence on CI vector ( 1) Eigenvalue -458.559860944 ( 1) 0.8677638 ( 3)-0.1163338 ( 465)-0.1016190 ( 409)-0.0995884 ( 36)-0.0986981 ( 53)-0.0976784 ( 55)-0.0807146 ( 596) 0.0792988 ( 3575)-0.0660493 ( 3580)-0.0656559 ( 22161) 0.0649437 ( 22399) 0.0628669 ( 3687)-0.0594724 ( 3830)-0.0573501 ( 57) 0.0569435 ( 8) 0.0565165 ( 107450) 0.0514714 ( 3751)-0.0498349 ( 468) 0.0496899 ( 3749)-0.0486344 ( 10732) 0.0476273 ( 23035) 0.0455751 ( 32) 0.0444196 ( 15)-0.0441793 ( 23007) 0.0431741 ( 3916)-0.0416449 ( 505) 0.0414684 ( 3832) 0.0402241 ( 47) 0.0398728 ( 3655)-0.0396611 ( 3746) 0.0393838 ( 33) 0.0392736 ( 106960) 0.0391093 ( 3839) 0.0371904 ( 10)-0.0367941 ( 12)-0.0367938 ( 109308) 0.0361242 ( 31) 0.0357187 ( 108435) 0.0356533 ( 22578)-0.0353216 ( 781) 0.0351099 ( 23220)-0.0350399 ( 22880) 0.0343125 ( 1541) 0.0339822 ( 3574) 0.0321339 ( 22164)-0.0309505 ( 3828)-0.0309142 ( 22397) 0.0307676 ( 22584)-0.0306231 ( 3581)-0.0303855 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.196553D+01 2 -0.723832D-07 0.193843D+01 3 0.160478D-06 0.288982D-07 0.192638D+01 4 -0.736562D-06 -0.387089D-07 0.264238D-06 0.189412D+01 5 0.261964D-06 0.191595D-07 0.741839D-06 0.865678D-07 0.187016D+01 6 -0.872985D-08 0.283061D-06 -0.885778D-07 -0.134958D-06 0.384848D-06 7 -0.233233D-06 0.672814D-07 -0.238360D-06 -0.195210D-05 0.267119D-05 8 -0.109137D-06 0.958439D-07 0.473888D-05 -0.926354D-06 -0.479041D-05 9 0.313291D-06 0.422389D-05 -0.127889D-05 0.215369D-06 0.151219D-05 10 -0.108620D-05 0.143829D-05 0.194846D-05 0.508816D-05 0.841794D-05 11 0.207818D-06 0.502670D-06 -0.786035D-06 -0.452185D-06 0.435848D-06 12 -0.888186D-06 -0.346650D-06 0.242232D-06 0.269648D-06 -0.288865D-05 6 7 8 9 10 6 0.185632D+01 7 -0.115451D-04 0.174559D+00 8 0.169624D-05 0.836919D-07 0.108947D+00 9 -0.723447D-05 0.234332D-06 0.101615D-07 0.977803D-01 10 0.136281D-05 -0.191766D-06 -0.422125D-08 0.424323D-07 0.803322D-01 11 0.131049D-05 0.393951D-07 0.144812D-07 -0.808710D-07 -0.323948D-08 12 -0.826595D-06 -0.193054D-07 0.425865D-06 -0.211322D-07 0.584309D-07 11 12 11 0.560473D-01 12 -0.677718D-07 0.313985D-01 MCSCF converged. Leave Link 510 at Fri Mar 4 15:06:14 2011, MaxMem= 33554432 cpu: 1081.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005012 0.525373 -0.064375 -0.025655 -0.061972 0.457011 2 C 0.525373 5.023314 0.394509 -0.017520 -0.027199 -0.075249 3 C -0.064375 0.394509 5.293916 0.446659 -0.046142 -0.018264 4 C -0.025655 -0.017520 0.446659 4.983683 0.421178 -0.072179 5 C -0.061972 -0.027199 -0.046142 0.421178 4.967413 0.546811 6 C 0.457011 -0.075249 -0.018264 -0.072179 0.546811 5.001153 7 H 0.378118 -0.023807 0.003093 0.000217 0.001829 -0.022769 8 C 0.005468 -0.016785 0.396763 -0.015264 0.004070 0.000705 9 C 0.000105 0.004131 -0.043095 0.424393 -0.018162 0.001334 10 H 0.002282 0.000145 0.002656 -0.033185 0.383366 -0.023514 11 H -0.028603 0.003180 0.000034 0.003036 -0.027947 0.385474 12 C 0.000009 0.000720 -0.014521 -0.071864 0.001084 -0.000086 13 C -0.000176 0.004164 -0.062447 -0.019988 0.000140 0.000008 14 H 0.000006 -0.000130 0.002524 -0.035639 0.001863 0.000046 15 H 0.000000 -0.000008 -0.000011 0.002711 -0.000062 0.000001 16 H 0.000002 -0.000170 0.002719 0.000156 0.000003 0.000000 17 C 0.000979 -0.101531 -0.072507 0.001978 -0.000321 -0.000094 18 C -0.002937 0.370535 -0.065061 0.002256 0.000673 0.001155 19 H 0.001499 -0.023116 0.000947 -0.000083 -0.000004 0.000021 20 H -0.000045 0.002290 0.001100 -0.000080 0.000002 0.000001 7 8 9 10 11 12 1 C 0.378118 0.005468 0.000105 0.002282 -0.028603 0.000009 2 C -0.023807 -0.016785 0.004131 0.000145 0.003180 0.000720 3 C 0.003093 0.396763 -0.043095 0.002656 0.000034 -0.014521 4 C 0.000217 -0.015264 0.424393 -0.033185 0.003036 -0.071864 5 C 0.001829 0.004070 -0.018162 0.383366 -0.027947 0.001084 6 C -0.022769 0.000705 0.001334 -0.023514 0.385474 -0.000086 7 H 0.468777 -0.000207 0.000003 -0.000083 -0.000884 0.000000 8 C -0.000207 5.033490 -0.025607 -0.000123 -0.000008 -0.074380 9 C 0.000003 -0.025607 4.974663 0.001550 -0.000073 0.531588 10 H -0.000083 -0.000123 0.001550 0.474391 -0.001321 0.000029 11 H -0.000884 -0.000008 -0.000073 -0.001321 0.483281 0.000001 12 C 0.000000 -0.074380 0.531588 0.000029 0.000001 4.999301 13 C 0.000002 0.510961 -0.061763 0.000004 0.000000 0.468276 14 H 0.000000 0.000180 0.384461 0.002199 -0.000002 -0.022431 15 H 0.000000 0.003083 -0.026726 -0.000001 0.000000 0.385082 16 H 0.000000 -0.024204 0.001826 0.000000 0.000000 -0.024141 17 C 0.000032 0.379679 0.000635 0.000002 0.000002 0.000970 18 C 0.000056 -0.105684 -0.000311 0.000003 -0.000065 -0.000078 19 H 0.000745 0.002364 0.000002 0.000000 0.000001 0.000001 20 H -0.000001 -0.022045 -0.000004 0.000000 0.000000 0.000016 13 14 15 16 17 18 1 C -0.000176 0.000006 0.000000 0.000002 0.000979 -0.002937 2 C 0.004164 -0.000130 -0.000008 -0.000170 -0.101531 0.370535 3 C -0.062447 0.002524 -0.000011 0.002719 -0.072507 -0.065061 4 C -0.019988 -0.035639 0.002711 0.000156 0.001978 0.002256 5 C 0.000140 0.001863 -0.000062 0.000003 -0.000321 0.000673 6 C 0.000008 0.000046 0.000001 0.000000 -0.000094 0.001155 7 H 0.000002 0.000000 0.000000 0.000000 0.000032 0.000056 8 C 0.510961 0.000180 0.003083 -0.024204 0.379679 -0.105684 9 C -0.061763 0.384461 -0.026726 0.001826 0.000635 -0.000311 10 H 0.000004 0.002199 -0.000001 0.000000 0.000002 0.000003 11 H 0.000000 -0.000002 0.000000 0.000000 0.000002 -0.000065 12 C 0.468276 -0.022431 0.385082 -0.024141 0.000970 -0.000078 13 C 4.983723 0.001983 -0.029882 0.379300 -0.002549 0.000935 14 H 0.001983 0.476720 -0.000782 -0.000075 0.000003 0.000002 15 H -0.029882 -0.000782 0.483781 -0.000775 -0.000057 0.000002 16 H 0.379300 -0.000075 -0.000775 0.469632 0.000266 0.000015 17 C -0.002549 0.000003 -0.000057 0.000266 5.007419 0.563681 18 C 0.000935 0.000002 0.000002 0.000015 0.563681 4.999407 19 H -0.000040 0.000000 0.000000 0.000000 -0.019122 0.377777 20 H 0.001342 0.000000 0.000001 0.000629 0.377225 -0.019006 19 20 1 C 0.001499 -0.000045 2 C -0.023116 0.002290 3 C 0.000947 0.001100 4 C -0.000083 -0.000080 5 C -0.000004 0.000002 6 C 0.000021 0.000001 7 H 0.000745 -0.000001 8 C 0.002364 -0.022045 9 C 0.000002 -0.000004 10 H 0.000000 0.000000 11 H 0.000001 0.000000 12 C 0.000001 0.000016 13 C -0.000040 0.001342 14 H 0.000000 0.000000 15 H 0.000000 0.000001 16 H 0.000000 0.000629 17 C -0.019122 0.377225 18 C 0.377777 -0.019006 19 H 0.461722 0.000482 20 H 0.000482 0.461341 Mulliken atomic charges: 1 1 C -0.192099 2 C -0.042847 3 C -0.158498 4 C 0.005191 5 C -0.146624 6 C -0.181565 7 H 0.194879 8 C -0.052458 9 C -0.148948 10 H 0.191600 11 H 0.183892 12 C -0.179575 13 C -0.173993 14 H 0.189071 15 H 0.183645 16 H 0.194819 17 C -0.136692 18 C -0.123356 19 H 0.196805 20 H 0.196752 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002781 2 C -0.042847 3 C -0.158498 4 C 0.005191 5 C 0.044977 6 C 0.002328 7 H 0.000000 8 C -0.052458 9 C 0.040123 10 H 0.000000 11 H 0.000000 12 C 0.004069 13 C 0.020826 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.060061 18 C 0.073449 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1642.5277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0320 Y= -0.0502 Z= 0.0000 Tot= 0.0595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0381 YY= -60.5435 ZZ= -74.8361 XY= -0.0270 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1012 YY= 4.5957 ZZ= -9.6969 XY= -0.0270 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2750 YYY= -0.3431 ZZZ= 0.0000 XYY= -0.0024 XXY= 1.9931 XXZ= 0.0000 XZZ= 0.3847 YZZ= -0.5200 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1079.1274 YYYY= -901.9360 ZZZZ= -77.5324 XXXY= 0.2027 XXXZ= 0.0000 YYYX= -0.3532 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -328.5961 XXZZ= -236.0978 YYZZ= -200.8013 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2021 N-N= 6.131362514052D+02 E-N=-2.295338842331D+03 KE= 4.592503237090D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 4 15:06:15 2011, MaxMem= 33554432 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Test job not archived. 1\1\GINC-CX1-28-16-4\SP\CASSCF\4-31G\C12H8\SLI1\04-Mar-2011\2\\#p cass cf(12,12)/4-31g guess=(read,alter) geom=check iop(5/139=1) nosymm\\CAS SCF(12,12)/4-31G orbital swich according to HF calculation\\0,1\C,0,2. 35931821,0.2905059,0.\C,0,1.1474359,0.88050049,0.\C,0,0.00549316,0.132 66753,0.\C,0,-0.00856298,-1.22457192,0.\C,0,1.23695927,-1.88072447,0.\ C,0,2.40195398,-1.13305108,0.\H,0,3.25793068,0.87136355,0.\C,0,-1.1151 3069,0.91442832,0.\C,0,-1.2627825,-1.8667184,0.\H,0,1.28280147,-2.9497 4201,0.\H,0,3.34848675,-1.63202574,0.\C,0,-2.4551284,-1.07942644,0.\C, 0,-2.38352702,0.33987122,0.\H,0,-1.3218064,-2.9350892,0.\H,0,-3.409876 53,-1.56249581,0.\H,0,-3.26788081,0.94221527,0.\C,0,-0.66727043,2.3902 0668,0.\C,0,0.74282834,2.36915113,0.\H,0,1.39900843,3.21433023,0.\H,0, -1.29818461,3.25440995,0.\\31,35\45,50\46,57\\Version=EM64L-GDVRevH.01 \HF=-458.5598609\RMSD=0.000e+00\Dipole=0.0125924,-0.0197544,0.\Quadrup ole=3.7925923,3.4168026,-7.2093949,-0.0201086,0.,0.\PG=CS [SG(C12H8)]\ \@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 18 minutes 4.3 seconds. File lengths (MBytes): RWF= 1089 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Fri Mar 4 15:06:15 2011.